PC-Compounds ::= {
{
id {
id cid 5311111
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
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,
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,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
8,
8,
9,
10,
11,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
36,
36,
36,
37,
37,
37,
38,
38,
39,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
48,
48,
48,
49,
50,
50,
51,
53,
53,
54,
54,
56,
56,
56,
57,
57,
57,
58,
58,
58,
59,
59,
60,
60,
60,
62,
62,
62,
63,
63,
63,
64,
64,
64,
66,
66,
67,
67,
69,
69,
70,
70,
70,
71,
71,
71,
72,
72,
73,
73,
74,
74,
75,
75,
76,
76,
76,
78,
78,
79,
79,
80,
80,
81,
81,
82,
83,
84,
84
},
aid2 {
35,
39,
40,
49,
51,
52,
55,
59,
140,
61,
65,
77,
166,
77,
32,
35,
36,
30,
34,
39,
40,
48,
103,
41,
49,
104,
43,
47,
51,
52,
58,
122,
54,
61,
125,
55,
57,
126,
53,
131,
132,
50,
68,
65,
70,
139,
68,
150,
151,
68,
152,
153,
69,
156,
157,
84,
85,
85,
167,
168,
85,
169,
170,
31,
35,
86,
33,
87,
88,
37,
40,
89,
34,
90,
91,
92,
93,
38,
94,
95,
38,
96,
97,
98,
99,
41,
42,
100,
44,
101,
102,
45,
52,
105,
50,
106,
107,
46,
108,
109,
47,
110,
111,
112,
113,
55,
114,
115,
53,
116,
117,
54,
56,
118,
59,
119,
60,
120,
121,
61,
62,
123,
63,
65,
124,
127,
128,
64,
129,
130,
67,
135,
136,
66,
133,
134,
69,
137,
138,
72,
73,
74,
75,
141,
142,
71,
77,
143,
76,
144,
145,
78,
146,
79,
147,
80,
148,
81,
149,
84,
154,
155,
82,
158,
82,
159,
83,
160,
83,
161,
162,
163,
164,
165
},
order {
double,
double,
double,
double,
double,
double,
double,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 30,
above 14,
top 31,
bottom 35,
below 86,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 13,
top 37,
bottom 40,
below 89,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 16,
top 42,
bottom 39,
below 100,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 17,
top 45,
bottom 52,
below 105,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 21,
top 56,
bottom 49,
below 118,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 19,
top 59,
bottom 51,
below 119,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 20,
top 62,
bottom 61,
below 123,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 18,
top 63,
bottom 65,
below 124,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 70,
above 23,
top 71,
bottom 77,
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
},
conformers {
{
x {
{ 13042, 10, -3 },
{ 145945, 10, -4 },
{ 105388, 10, -4 },
{ 181908, 10, -4 },
{ 88755, 10, -4 },
{ 95991, 10, -4 },
{ 106582, 10, -4 },
{ 111934, 10, -4 },
{ 104503, 10, -4 },
{ 7001, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 13042, 10, -3 },
{ 151298, 10, -4 },
{ 11074, 10, -3 },
{ 164966, 10, -4 },
{ 105697, 10, -4 },
{ 87331, 10, -4 },
{ 92913, 10, -4 },
{ 8964, 10, -3 },
{ 186067, 10, -4 },
{ 196771, 10, -4 },
{ 6001, 10, -3 },
{ 213713, 10, -4 },
{ 202124, 10, -4 },
{ 15842, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 14542, 10, -3 },
{ 151298, 10, -4 },
{ 12233, 10, -3 },
{ 160808, 10, -4 },
{ 160808, 10, -4 },
{ 135421, 10, -4 },
{ 13851, 10, -3 },
{ 12542, 10, -3 },
{ 13542, 10, -3 },
{ 153377, 10, -4 },
{ 112819, 10, -4 },
{ 162887, 10, -4 },
{ 170319, 10, -4 },
{ 104651, 10, -4 },
{ 179829, 10, -4 },
{ 113787, 10, -4 },
{ 120478, 10, -4 },
{ 115478, 10, -4 },
{ 101229, 10, -4 },
{ 174477, 10, -4 },
{ 187261, 10, -4 },
{ 98265, 10, -4 },
{ 95991, 10, -4 },
{ 176556, 10, -4 },
{ 100344, 10, -4 },
{ 9915, 10, -3 },
{ 169125, 10, -4 },
{ 87561, 10, -4 },
{ 78671, 10, -4 },
{ 109855, 10, -4 },
{ 171204, 10, -4 },
{ 94992, 10, -4 },
{ 7805, 10, -3 },
{ 78671, 10, -4 },
{ 163772, 10, -4 },
{ 7001, 10, -3 },
{ 7001, 10, -3 },
{ 70618, 10, -4 },
{ 204203, 10, -4 },
{ 165851, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 7001, 10, -3 },
{ 6135, 10, -3 },
{ 72698, 10, -4 },
{ 61108, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 6135, 10, -3 },
{ 5269, 10, -3 },
{ 65266, 10, -4 },
{ 53676, 10, -4 },
{ 5269, 10, -3 },
{ 55756, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 142605, 10, -4 },
{ 145928, 10, -4 },
{ 153819, 10, -4 },
{ 12136, 10, -3 },
{ 162097, 10, -4 },
{ 166974, 10, -4 },
{ 166974, 10, -4 },
{ 162097, 10, -4 },
{ 14161, 10, -3 },
{ 144174, 10, -4 },
{ 126068, 10, -4 },
{ 119355, 10, -4 },
{ 141484, 10, -4 },
{ 134772, 10, -4 },
{ 15828, 10, -3 },
{ 165433, 10, -4 },
{ 173229, 10, -4 },
{ 115347, 10, -4 },
{ 160359, 10, -4 },
{ 99452, 10, -4 },
{ 184715, 10, -4 },
{ 176919, 10, -4 },
{ 110687, 10, -4 },
{ 118803, 10, -4 },
{ 124627, 10, -4 },
{ 125494, 10, -4 },
{ 121142, 10, -4 },
{ 113562, 10, -4 },
{ 100366, 10, -4 },
{ 95033, 10, -4 },
{ 182375, 10, -4 },
{ 190172, 10, -4 },
{ 177845, 10, -4 },
{ 101633, 10, -4 },
{ 163376, 10, -4 },
{ 165839, 10, -4 },
{ 87331, 10, -4 },
{ 93457, 10, -4 },
{ 78671, 10, -4 },
{ 87016, 10, -4 },
{ 85032, 10, -4 },
{ 110718, 10, -4 },
{ 116051, 10, -4 },
{ 176952, 10, -4 },
{ 174489, 10, -4 },
{ 187356, 10, -4 },
{ 190674, 10, -4 },
{ 80791, 10, -4 },
{ 84776, 10, -4 },
{ 73164, 10, -4 },
{ 80961, 10, -4 },
{ 158024, 10, -4 },
{ 160487, 10, -4 },
{ 6538, 10, -3 },
{ 117831, 10, -4 },
{ 1716, 10, -2 },
{ 169137, 10, -4 },
{ 5672, 10, -3 },
{ 57456, 10, -4 },
{ 53471, 10, -4 },
{ 7538, 10, -3 },
{ 6135, 10, -3 },
{ 78594, 10, -4 },
{ 59819, 10, -4 },
{ 218321, 10, -4 },
{ 215002, 10, -4 },
{ 206731, 10, -4 },
{ 196227, 10, -4 },
{ 36584, 10, -4 },
{ 40569, 10, -4 },
{ 159709, 10, -4 },
{ 152523, 10, -4 },
{ 6135, 10, -3 },
{ 4732, 10, -3 },
{ 66555, 10, -4 },
{ 4778, 10, -3 },
{ 4732, 10, -3 },
{ 51148, 10, -4 },
{ 48796, 10, -4 },
{ 4481, 10, -3 },
{ 2866, 10, -3 },
{ 25369, 10, -4 },
{ 2, 10, 0 },
{ 4269, 10, -3 },
{ 48059, 10, -4 }
},
y {
{ 1011, 10, -4 },
{ 34234, 10, -4 },
{ 2781, 10, -3 },
{ 36814, 10, -4 },
{ -50441, 10, -4 },
{ -78988, 10, -4 },
{ -8225, 10, -4 },
{ -24698, 10, -4 },
{ -18007, 10, -4 },
{ -53988, 10, -4 },
{ -63988, 10, -4 },
{ -78988, 10, -4 },
{ 18332, 10, -4 },
{ 17762, 10, -4 },
{ 11338, 10, -4 },
{ 40415, 10, -4 },
{ -54042, 10, -4 },
{ -63988, 10, -4 },
{ -30878, 10, -4 },
{ -4624, 10, -4 },
{ 56376, 10, -4 },
{ 23431, 10, -4 },
{ -68988, 10, -4 },
{ 1983, 10, -3 },
{ 6958, 10, -4 },
{ 92923, 10, -4 },
{ -33988, 10, -4 },
{ -18988, 10, -4 },
{ -18988, 10, -4 },
{ 9671, 10, -4 },
{ 1581, 10, -4 },
{ 24209, 10, -4 },
{ 4671, 10, -4 },
{ 14671, 10, -4 },
{ 9672, 10, -4 },
{ 24209, 10, -4 },
{ 3372, 10, -3 },
{ 3372, 10, -3 },
{ 27543, 10, -4 },
{ 21119, 10, -4 },
{ 30633, 10, -4 },
{ 23942, 10, -4 },
{ -63988, 10, -4 },
{ 27032, 10, -4 },
{ -68055, 10, -4 },
{ -60624, 10, -4 },
{ -51963, 10, -4 },
{ 8248, 10, -4 },
{ 43505, 10, -4 },
{ 20341, 10, -4 },
{ -47351, 10, -4 },
{ -68988, 10, -4 },
{ 53286, 10, -4 },
{ -3757, 10, -3 },
{ -1534, 10, -4 },
{ 59978, 10, -4 },
{ -14406, 10, -4 },
{ -68988, 10, -4 },
{ -3448, 10, -3 },
{ 69759, 10, -4 },
{ -21097, 10, -4 },
{ -17496, 10, -4 },
{ -78988, 10, -4 },
{ 7645, 10, -3 },
{ -63988, 10, -4 },
{ -83988, 10, -4 },
{ -10804, 10, -4 },
{ 1674, 10, -3 },
{ 86232, 10, -4 },
{ -63988, 10, -4 },
{ -53988, 10, -4 },
{ -93988, 10, -4 },
{ -78988, 10, -4 },
{ -1023, 10, -4 },
{ -13895, 10, -4 },
{ -48988, 10, -4 },
{ -68988, 10, -4 },
{ -98988, 10, -4 },
{ -83988, 10, -4 },
{ 5668, 10, -4 },
{ -7203, 10, -4 },
{ -93988, 10, -4 },
{ 2578, 10, -4 },
{ -38988, 10, -4 },
{ -23988, 10, -4 },
{ 15196, 10, -4 },
{ -1519, 10, -4 },
{ -4083, 10, -4 },
{ 18086, 10, -4 },
{ -1393, 10, -4 },
{ 5319, 10, -4 },
{ 14023, 10, -4 },
{ 20736, 10, -4 },
{ 1884, 10, -3 },
{ 26731, 10, -4 },
{ 39886, 10, -4 },
{ 35009, 10, -4 },
{ 35009, 10, -4 },
{ 39886, 10, -4 },
{ 34782, 10, -4 },
{ 20125, 10, -4 },
{ 18468, 10, -4 },
{ 7189, 10, -4 },
{ 44563, 10, -4 },
{ -60611, 10, -4 },
{ 30849, 10, -4 },
{ 32506, 10, -4 },
{ -73424, 10, -4 },
{ -71699, 10, -4 },
{ -65231, 10, -4 },
{ -56979, 10, -4 },
{ -49441, 10, -4 },
{ -46067, 10, -4 },
{ 14387, 10, -4 },
{ 8464, 10, -4 },
{ 16524, 10, -4 },
{ 14866, 10, -4 },
{ 59351, 10, -4 },
{ -31505, 10, -4 },
{ 623, 10, -2 },
{ 5472, 10, -3 },
{ -57788, 10, -4 },
{ -1249, 10, -3 },
{ -62788, 10, -4 },
{ -32794, 10, -4 },
{ -475, 10, -4 },
{ -40619, 10, -4 },
{ -34696, 10, -4 },
{ 67436, 10, -4 },
{ 75017, 10, -4 },
{ 62441, 10, -4 },
{ 52228, 10, -4 },
{ -84814, 10, -4 },
{ -77911, 10, -4 },
{ -21313, 10, -4 },
{ -2297, 10, -3 },
{ 78773, 10, -4 },
{ 71192, 10, -4 },
{ -72088, 10, -4 },
{ -22782, 10, -4 },
{ 83909, 10, -4 },
{ 9149, 10, -3 },
{ -60888, 10, -4 },
{ -55064, 10, -4 },
{ -48162, 10, -4 },
{ -97088, 10, -4 },
{ -72788, 10, -4 },
{ 893, 10, -4 },
{ -19959, 10, -4 },
{ 15681, 10, -4 },
{ 25894, 10, -4 },
{ 2809, 10, -4 },
{ 5042, 10, -4 },
{ -47911, 10, -4 },
{ -54814, 10, -4 },
{ 98988, 10, -4 },
{ 91007, 10, -4 },
{ -105188, 10, -4 },
{ -80888, 10, -4 },
{ 11733, 10, -4 },
{ -9119, 10, -4 },
{ -97088, 10, -4 },
{ 6727, 10, -4 },
{ -40064, 10, -4 },
{ -33162, 10, -4 },
{ -67088, 10, -4 },
{ -12788, 10, -4 },
{ -22088, 10, -4 },
{ -12788, 10, -4 },
{ -22088, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
30,
32,
41,
43,
53,
54,
57,
58,
66,
66,
67,
67,
70,
72,
73,
74,
75,
78,
79,
80,
81
},
aid2 {
35,
40,
16,
52,
21,
19,
20,
18,
72,
73,
74,
75,
23,
78,
79,
80,
81,
82,
82,
83,
83
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 233, 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 "2021.10.14"
},
value ival 16
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 14
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 33
},
{
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 "2021.10.14"
},
value binary '00000371F07FFC00000000000000000000000000000162C580003060
00000000000000014000001E00100800000C28E19806310883C00200A80221D23C000200012000
000888818800880A703680913194600026B6009888079899808E00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2
S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-guanidino-pentanoyl]pyrrolidi
ne-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenyl-propanoyl]am
ino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenyl-propanoyl]amin
o]-5-guanidino-pentanoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[[(2S)-1-[(2S
)-2-[[(2S)-2-[[2-[[[(2S)-1-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)
-2,6-diamino-1-oxohexyl]amino]-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]-2-pyrro
lidinyl]-oxomethyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-3-hydr
oxy-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxo-3-phenylpropyl]amino]p
entanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)
-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S<
/I>)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidi
ne-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]ami
no]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-
5-(diaminomethylideneamino)pentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2
S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pent
anoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phen
ylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpr
opanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-[[(2S)-1-[(2S
)-1-[(2S)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-5-[bis(azanyl)methylideneami
no]pentanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]ethanoylami
no]-3-phenyl-propanoyl]amino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylami
no]-3-phenyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2
S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-guanidino-pentanoyl]prolyl]pr
olyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]prolyl]
amino]-3-phenyl-propanoyl]amino]-5-guanidino-valeric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C56H85N17O12/c57-24-8-7-18-36(58)46(76)67-37(19-9
-25-63-55(59)60)51(81)73-29-13-23-44(73)53(83)72-28-11-21-42(72)49(79)65-32-45
(75)66-39(30-34-14-3-1-4-15-34)47(77)70-41(33-74)52(82)71-27-12-22-43(71)50(80
)69-40(31-35-16-5-2-6-17-35)48(78)68-38(54(84)85)20-10-26-64-56(61)62/h1-6,14-
17,36-44,74H,7-13,18-33,57-58H2,(H,65,79)(H,66,75)(H,67,76)(H,68,78)(H,69,80)(
H,70,77)(H,84,85)(H4,59,60,63)(H4,61,62,64)/t36-,37-,38-,39-,40-,41-,42-,43-,4
4-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FYSKZKQBTVLYEQ-FSLKYBNLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -53, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1187.65636121"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C56H85N17O12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1188.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC(N(C1)C(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)N)C(
=O)NCC(=O)NC(CC3=CC=CC=C3)C(=O)NC(CO)C(=O)N4CCCC4C(=O)NC(CC5=CC=CC=C5)C(=O)NC(
CCCN=C(N)N)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O
)[C@H](CCCCN)N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H
]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CCCN=C(N)N)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 "2021.10.14"
},
value fval { 474, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1187.65636121"
}
},
count {
heavy-atom 85,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}