PC-Compounds ::= {
{
id {
id cid 70674030
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
8,
9,
9,
10,
10,
11,
12,
12,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
32,
32,
32,
33,
33,
33,
34,
34,
34,
34,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
41,
41,
41,
42,
42,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
50,
50,
50,
51,
51,
55,
55,
55,
56,
56,
56,
57,
57,
58,
58,
59,
61,
61,
62,
63,
64,
64,
64,
65,
65,
65,
66,
66,
67,
67,
67,
68,
68,
69,
69,
70,
70,
71,
71,
71,
72,
72,
73,
73,
74,
74,
76,
77,
77,
78,
78,
80,
80,
82,
82,
83,
83,
84,
84,
85,
85,
86,
86,
87,
87,
89,
89,
90,
90
},
aid2 {
31,
43,
49,
52,
53,
54,
59,
60,
66,
161,
79,
170,
75,
81,
173,
79,
88,
174,
91,
175,
31,
32,
41,
28,
43,
100,
40,
42,
124,
46,
49,
129,
38,
52,
131,
35,
59,
132,
50,
60,
136,
53,
55,
137,
54,
65,
140,
62,
63,
146,
61,
155,
156,
75,
166,
167,
29,
31,
92,
30,
93,
94,
44,
45,
95,
33,
96,
97,
36,
98,
99,
35,
37,
101,
102,
49,
103,
40,
104,
105,
39,
106,
107,
43,
48,
108,
42,
109,
110,
111,
112,
54,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
47,
53,
123,
51,
125,
126,
57,
127,
128,
52,
56,
130,
58,
62,
60,
66,
133,
64,
134,
135,
69,
70,
63,
68,
61,
67,
138,
139,
72,
75,
141,
142,
71,
79,
143,
144,
145,
73,
147,
148,
74,
149,
77,
150,
78,
151,
80,
152,
153,
76,
154,
82,
83,
76,
157,
158,
81,
159,
81,
160,
84,
85,
86,
162,
87,
163,
89,
164,
90,
165,
88,
168,
88,
169,
91,
171,
91,
172
},
order {
double,
double,
double,
double,
double,
double,
double,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 28,
above 17,
top 29,
bottom 31,
below 92,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 21,
top 34,
bottom 49,
below 103,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 20,
top 48,
bottom 43,
below 108,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 19,
top 47,
bottom 53,
below 123,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 22,
top 56,
bottom 52,
below 130,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 23,
top 66,
bottom 60,
below 133,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 26,
top 67,
bottom 59,
below 138,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 24,
top 71,
bottom 79,
below 143,
parity clockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175
},
conformers {
{
x {
{ 107591, 10, -4 },
{ 72268, 10, -4 },
{ 113669, 10, -4 },
{ 50591, 10, -4 },
{ 77613, 10, -4 },
{ 135857, 10, -4 },
{ 140726, 10, -4 },
{ 52702, 10, -4 },
{ 60023, 10, -4 },
{ 158973, 10, -4 },
{ 28485, 10, -4 },
{ 2451, 10, -3 },
{ 145705, 10, -4 },
{ 167654, 10, -4 },
{ 18551, 10, -3 },
{ 116161, 10, -4 },
{ 867, 10, -2 },
{ 144426, 10, -4 },
{ 10143, 10, -3 },
{ 64131, 10, -4 },
{ 125248, 10, -4 },
{ 59016, 10, -4 },
{ 73746, 10, -4 },
{ 132849, 10, -4 },
{ 111024, 10, -4 },
{ 134224, 10, -4 },
{ 27478, 10, -4 },
{ 9643, 10, -3 },
{ 95269, 10, -4 },
{ 86087, 10, -4 },
{ 10643, 10, -3 },
{ 125097, 10, -4 },
{ 132757, 10, -4 },
{ 129114, 10, -4 },
{ 12076, 10, -3 },
{ 138729, 10, -4 },
{ 135977, 10, -4 },
{ 70103, 10, -4 },
{ 140977, 10, -4 },
{ 14269, 10, -3 },
{ 119581, 10, -4 },
{ 143845, 10, -4 },
{ 77764, 10, -4 },
{ 84926, 10, -4 },
{ 78066, 10, -4 },
{ 91498, 10, -4 },
{ 89192, 10, -4 },
{ 62829, 10, -4 },
{ 111363, 10, -4 },
{ 58434, 10, -4 },
{ 96465, 10, -4 },
{ 60171, 10, -4 },
{ 82101, 10, -4 },
{ 129429, 10, -4 },
{ 66884, 10, -4 },
{ 48451, 10, -4 },
{ 53249, 10, -4 },
{ 95188, 10, -4 },
{ 135231, 10, -4 },
{ 61884, 10, -4 },
{ 139719, 10, -4 },
{ 106233, 10, -4 },
{ 104234, 10, -4 },
{ 42956, 10, -4 },
{ 142697, 10, -4 },
{ 58862, 10, -4 },
{ 149702, 10, -4 },
{ 86973, 10, -4 },
{ 45976, 10, -4 },
{ 50943, 10, -4 },
{ 146117, 10, -4 },
{ 105065, 10, -4 },
{ 15419, 10, -3 },
{ 87804, 10, -4 },
{ 32973, 10, -4 },
{ 9685, 10, -3 },
{ 36396, 10, -4 },
{ 41363, 10, -4 },
{ 149125, 10, -4 },
{ 155966, 10, -4 },
{ 3409, 10, -3 },
{ 164173, 10, -4 },
{ 148695, 10, -4 },
{ 159386, 10, -4 },
{ 162393, 10, -4 },
{ 168661, 10, -4 },
{ 153183, 10, -4 },
{ 163166, 10, -4 },
{ 169234, 10, -4 },
{ 172241, 10, -4 },
{ 175662, 10, -4 },
{ 91352, 10, -4 },
{ 101459, 10, -4 },
{ 96699, 10, -4 },
{ 80394, 10, -4 },
{ 130741, 10, -4 },
{ 12169, 10, -3 },
{ 138841, 10, -4 },
{ 128248, 10, -4 },
{ 84579, 10, -4 },
{ 129953, 10, -4 },
{ 125129, 10, -4 },
{ 126748, 10, -4 },
{ 144924, 10, -4 },
{ 13336, 10, -3 },
{ 13821, 10, -3 },
{ 131004, 10, -4 },
{ 63927, 10, -4 },
{ 144484, 10, -4 },
{ 135284, 10, -4 },
{ 148663, 10, -4 },
{ 13675, 10, -3 },
{ 119581, 10, -4 },
{ 113475, 10, -4 },
{ 148436, 10, -4 },
{ 137739, 10, -4 },
{ 91084, 10, -4 },
{ 84206, 10, -4 },
{ 78768, 10, -4 },
{ 74364, 10, -4 },
{ 73093, 10, -4 },
{ 81768, 10, -4 },
{ 95054, 10, -4 },
{ 150616, 10, -4 },
{ 83499, 10, -4 },
{ 85785, 10, -4 },
{ 67802, 10, -4 },
{ 60047, 10, -4 },
{ 10143, 10, -3 },
{ 5405, 10, -3 },
{ 58762, 10, -4 },
{ 121841, 10, -4 },
{ 66343, 10, -4 },
{ 49881, 10, -4 },
{ 42758, 10, -4 },
{ 5291, 10, -3 },
{ 69761, 10, -4 },
{ 133529, 10, -4 },
{ 108876, 10, -4 },
{ 128864, 10, -4 },
{ 41526, 10, -4 },
{ 48649, 10, -4 },
{ 138712, 10, -4 },
{ 5608, 10, -3 },
{ 52923, 10, -4 },
{ 117176, 10, -4 },
{ 155641, 10, -4 },
{ 148982, 10, -4 },
{ 81365, 10, -4 },
{ 47406, 10, -4 },
{ 55453, 10, -4 },
{ 146117, 10, -4 },
{ 140012, 10, -4 },
{ 110673, 10, -4 },
{ 137006, 10, -4 },
{ 128034, 10, -4 },
{ 82711, 10, -4 },
{ 97365, 10, -4 },
{ 31886, 10, -4 },
{ 39934, 10, -4 },
{ 5505, 10, -3 },
{ 16758, 10, -3 },
{ 142505, 10, -4 },
{ 1554, 10, -2 },
{ 160273, 10, -4 },
{ 21288, 10, -4 },
{ 3026, 10, -3 },
{ 17485, 10, -3 },
{ 149776, 10, -4 },
{ 162958, 10, -4 },
{ 171354, 10, -4 },
{ 176227, 10, -4 },
{ 2, 10, 0 },
{ 173843, 10, -4 },
{ 18763, 10, -3 }
},
y {
{ 57022, 10, -4 },
{ 4865, 10, -3 },
{ -47326, 10, -4 },
{ 19532, 10, -4 },
{ -43112, 10, -4 },
{ 48257, 10, -4 },
{ -35339, 10, -4 },
{ -16708, 10, -4 },
{ -37311, 10, -4 },
{ 61126, 10, -4 },
{ 8561, 10, -4 },
{ 29258, 10, -4 },
{ 49993, 10, -4 },
{ -88957, 10, -4 },
{ 83393, 10, -4 },
{ 44784, 10, -4 },
{ 44784, 10, -4 },
{ 6816, 10, -4 },
{ -38757, 10, -4 },
{ 25846, 10, -4 },
{ -43112, 10, -4 },
{ -3167, 10, -4 },
{ -28681, 10, -4 },
{ 65314, 10, -4 },
{ -6105, 10, -3 },
{ -60985, 10, -4 },
{ -8731, 10, -4 },
{ 4709, 10, -3 },
{ 57022, 10, -4 },
{ 60983, 10, -4 },
{ 4709, 10, -3 },
{ 40296, 10, -4 },
{ 33868, 10, -4 },
{ -28681, 10, -4 },
{ -34176, 10, -4 },
{ 25846, 10, -4 },
{ -21407, 10, -4 },
{ 33868, 10, -4 },
{ -12747, 10, -4 },
{ 16664, 10, -4 },
{ 5418, 10, -3 },
{ -3167, 10, -4 },
{ 40296, 10, -4 },
{ 70915, 10, -4 },
{ 55011, 10, -4 },
{ -37596, 10, -4 },
{ -47326, 10, -4 },
{ 4073, 10, -3 },
{ -37596, 10, -4 },
{ 6816, 10, -4 },
{ -54189, 10, -4 },
{ 16664, 10, -4 },
{ -34176, 10, -4 },
{ 55917, 10, -4 },
{ -21407, 10, -4 },
{ 7398, 10, -4 },
{ 37862, 10, -4 },
{ -64047, 10, -4 },
{ -43694, 10, -4 },
{ -12747, 10, -4 },
{ -5263, 10, -3 },
{ -5234, 10, -3 },
{ -6831, 10, -3 },
{ -957, 10, -4 },
{ 6705, 10, -3 },
{ -27379, 10, -4 },
{ -53211, 10, -4 },
{ -6975, 10, -3 },
{ 44724, 10, -4 },
{ 28132, 10, -4 },
{ 76447, 10, -4 },
{ -78276, 10, -4 },
{ -62148, 10, -4 },
{ -79715, 10, -4 },
{ -376, 10, -4 },
{ -83978, 10, -4 },
{ 41856, 10, -4 },
{ 25264, 10, -4 },
{ 5939, 10, -3 },
{ 78184, 10, -4 },
{ 32126, 10, -4 },
{ -62729, 10, -4 },
{ -70503, 10, -4 },
{ 87581, 10, -4 },
{ 70523, 10, -4 },
{ -71666, 10, -4 },
{ -79439, 10, -4 },
{ -8002, 10, -3 },
{ 89317, 10, -4 },
{ 7226, 10, -3 },
{ 81657, 10, -4 },
{ 50646, 10, -4 },
{ 56662, 10, -4 },
{ 63055, 10, -4 },
{ 63439, 10, -4 },
{ 42861, 10, -4 },
{ 35116, 10, -4 },
{ 35062, 10, -4 },
{ 29613, 10, -4 },
{ 5061, 10, -3 },
{ -34824, 10, -4 },
{ -23931, 10, -4 },
{ -3578, 10, -3 },
{ 25606, 10, -4 },
{ 22746, 10, -4 },
{ -27191, 10, -4 },
{ -17705, 10, -4 },
{ 33327, 10, -4 },
{ -1786, 10, -3 },
{ -10291, 10, -4 },
{ 15002, 10, -4 },
{ 14886, 10, -4 },
{ 6038, 10, -3 },
{ 55257, 10, -4 },
{ -7333, 10, -4 },
{ -209, 10, -3 },
{ 71635, 10, -4 },
{ 77073, 10, -4 },
{ 70196, 10, -4 },
{ 59984, 10, -4 },
{ 51309, 10, -4 },
{ 50038, 10, -4 },
{ -42675, 10, -4 },
{ 7177, 10, -4 },
{ -44871, 10, -4 },
{ -52506, 10, -4 },
{ 44432, 10, -4 },
{ 46271, 10, -4 },
{ -44957, 10, -4 },
{ 2432, 10, -4 },
{ 28946, 10, -4 },
{ -48292, 10, -4 },
{ -27583, 10, -4 },
{ 1343, 10, -3 },
{ 9853, 10, -4 },
{ -4243, 10, -4 },
{ -3343, 10, -3 },
{ -52269, 10, -4 },
{ -46732, 10, -4 },
{ 70063, 10, -4 },
{ -699, 10, -3 },
{ -3413, 10, -4 },
{ 718, 10, -2 },
{ -21838, 10, -4 },
{ -29157, 10, -4 },
{ -6182, 10, -3 },
{ -51433, 10, -4 },
{ -47053, 10, -4 },
{ -67106, 10, -4 },
{ 50757, 10, -4 },
{ 23877, 10, -4 },
{ 82647, 10, -4 },
{ 77524, 10, -4 },
{ -80919, 10, -4 },
{ -66525, 10, -4 },
{ -60624, 10, -4 },
{ -8325, 10, -3 },
{ -90157, 10, -4 },
{ 46111, 10, -4 },
{ 19231, 10, -4 },
{ -41013, 10, -4 },
{ -57549, 10, -4 },
{ -70142, 10, -4 },
{ 9233, 10, -3 },
{ 64697, 10, -4 },
{ -837, 10, -3 },
{ -14271, 10, -4 },
{ -72026, 10, -4 },
{ -84619, 10, -4 },
{ 56377, 10, -4 },
{ 95143, 10, -4 },
{ 6751, 10, -3 },
{ 33513, 10, -4 },
{ -89317, 10, -4 },
{ 89219, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
25,
25,
28,
35,
38,
46,
50,
51,
51,
55,
57,
57,
58,
58,
61,
63,
65,
68,
69,
70,
72,
73,
73,
74,
77,
78,
80,
80,
82,
83,
84,
85,
86,
87,
89,
90
},
aid2 {
62,
63,
29,
21,
48,
47,
56,
58,
62,
66,
69,
70,
63,
68,
26,
72,
24,
74,
77,
78,
76,
82,
83,
76,
81,
81,
84,
85,
86,
87,
89,
90,
88,
88,
91,
91
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 238, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 17
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 16
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 20
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07FFC000000000000000000000000000001600000003060
C180000000005801F400001E00100800000D2CE19E063ECEF3C99200A80335F75C008280203122
2008D9A1BE6C980A76F6C291B394700866F611D8D8079CCBE08EA0000000000200004000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-2-[[2-[(2S,5S,8S,11S,14S,26S)-26-[[(2S)-2-amino-3-(4-
hydroxyphenyl)propanoyl]amino]-8-(3-amino-3-oxo-propyl)-5-(hydroxymethyl)-11-[
(4-hydroxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-14-isobutyl-3,6,9,12,15,27-he
xaoxo-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]acetyl]amino]-3-(4-hydroxyp
henyl)propanoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-2-[[2-[(2S,5S,8S,11S,14S,26S)-26-[[(2S)-2-amino-3-(4-
hydroxyphenyl)-1-oxopropyl]amino]-8-(3-amino-3-oxopropyl)-5-(hydroxymethyl)-11
-[(4-hydroxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-3,6,9,1
2,15,27-hexaoxo-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]-1-oxoethyl]amino
]-3-(4-hydroxyphenyl)propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-2-[[2-[(2S,5S,8S,11S,14S,26S)-26-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoy
l]amino]-8-(3-amino-3-oxopropyl)-5-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl
]-2-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-3,6,9,12,15,27-hexaoxo-1,
4,7,10,13,16,21-heptazacycloheptacos-16-yl]acetyl]amino]-3-(4-hydroxyphenyl)pr
opanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-2-[[2-[(2S,5S,8S,11S,14S,26S)-26-[[(2S)-2-amino-3-(4-
hydroxyphenyl)propanoyl]amino]-8-(3-amino-3-oxopropyl)-5-(hydroxymethyl)-11-[(
4-hydroxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-3,6,9,12,1
5,27-hexaoxo-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]acetyl]amino]-3-(4-h
ydroxyphenyl)propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-2-[2-[(2S,5S,8S,11S,14S,26S)-26-[[(2S)-2-azanyl-3-(4-
hydroxyphenyl)propanoyl]amino]-8-(3-azanyl-3-oxidanylidene-propyl)-5-(hydroxym
ethyl)-11-[(4-hydroxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-14-(2-methylpropyl
)-3,6,9,12,15,27-hexakis(oxidanylidene)-1,4,7,10,13,16,21-heptazacycloheptacos
-16-yl]ethanoylamino]-3-(4-hydroxyphenyl)propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-2-[[2-[(2S,5S,8S,11S,14S,26S)-26-[[(2S)-2-amino-3-(4-
hydroxyphenyl)propanoyl]amino]-8-(3-amino-3-keto-propyl)-11-(4-hydroxybenzyl)-
2-(1H-indol-3-ylmethyl)-14-isobutyl-3,6,9,12,15,27-hexaketo-5-methylol-1,4,7,1
0,13,16,21-heptazacycloheptacos-16-yl]acetyl]amino]-3-(4-hydroxyphenyl)propion
ic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C64H84N12O15/c1-37(2)29-52-63(89)76(35-56(82)69-5
3(64(90)91)32-40-16-22-44(80)23-17-40)28-8-7-27-67-26-6-5-11-48(70-57(83)46(65
)30-38-12-18-42(78)19-13-38)58(84)73-51(33-41-34-68-47-10-4-3-9-45(41)47)61(87
)75-54(36-77)62(88)71-49(24-25-55(66)81)59(85)72-50(60(86)74-52)31-39-14-20-43
(79)21-15-39/h3-4,9-10,12-23,34,37,46,48-54,67-68,77-80H,5-8,11,24-33,35-36,65
H2,1-2H3,(H2,66,81)(H,69,82)(H,70,83)(H,71,88)(H,72,85)(H,73,84)(H,74,86)(H,75
,87)(H,90,91)/t46-,48-,49-,50-,51-,52-,53-,54-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YOZVZWNNXYRVSK-QSIKZWPQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 6, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1260.61791002"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C64H84N12O15"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1261.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)CC1C(=O)N(CCCCNCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(
C(=O)N1)CC2=CC=C(C=C2)O)CCC(=O)N)CO)CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CC=C(C=C5)O
)N)CC(=O)NC(CC6=CC=C(C=C6)O)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C[C@H]1C(=O)N(CCCCNCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H]
(C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)CCC(=O)N)CO)CC3=CNC4=CC=CC=C4
3)NC(=O)[C@H](CC5=CC=C(C=C5)O)N)CC(=O)N[C@@H](CC6=CC=C(C=C6)O)C(=O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 439, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1260.61791002"
}
},
count {
heavy-atom 91,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}