PC-Compounds ::= {
{
id {
id cid 44560117
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
8,
9,
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,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
31,
31,
31,
32,
32,
32,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
46,
46,
46,
49,
49,
49,
51,
51,
51,
53,
53,
53,
54,
54,
54,
55,
55,
55,
56,
56,
57,
57,
58,
58,
58,
59,
59,
61,
61,
62,
62,
63,
63,
65,
65,
66,
66,
67,
67,
67,
68,
68,
69,
69,
70,
70,
71,
71,
72,
73,
73,
73,
74,
75,
77,
78
},
aid2 {
30,
33,
45,
47,
48,
50,
52,
60,
61,
151,
64,
76,
155,
76,
26,
29,
86,
30,
31,
89,
33,
36,
97,
37,
48,
111,
38,
50,
112,
43,
45,
113,
42,
47,
114,
52,
58,
127,
59,
137,
138,
60,
140,
141,
64,
67,
139,
75,
78,
152,
77,
78,
27,
30,
79,
28,
80,
81,
29,
82,
83,
84,
85,
32,
33,
87,
34,
35,
88,
90,
91,
92,
93,
94,
95,
45,
46,
96,
40,
47,
98,
39,
52,
99,
41,
100,
101,
44,
102,
103,
54,
55,
104,
49,
50,
105,
48,
51,
106,
53,
107,
108,
60,
109,
110,
56,
115,
116,
57,
117,
118,
59,
119,
120,
121,
122,
123,
124,
125,
126,
62,
63,
65,
66,
61,
64,
128,
129,
130,
131,
132,
68,
133,
69,
134,
70,
135,
71,
136,
73,
76,
142,
72,
143,
72,
144,
74,
145,
74,
146,
147,
75,
148,
149,
150,
77,
153,
154
},
order {
double,
double,
double,
double,
double,
double,
double,
double,
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,
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,
double,
single,
double,
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,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 26,
above 13,
top 27,
bottom 30,
below 79,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 14,
top 32,
bottom 33,
below 87,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 15,
top 46,
bottom 45,
below 96,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 16,
top 40,
bottom 47,
below 98,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 17,
top 39,
bottom 52,
below 99,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 19,
top 49,
bottom 50,
below 105,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 18,
top 51,
bottom 48,
below 106,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 20,
top 61,
bottom 64,
below 128,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 23,
top 73,
bottom 76,
below 142,
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
},
conformers {
{
x {
{ 77122, 10, -4 },
{ 85782, 10, -4 },
{ 113102, 10, -4 },
{ 145109, 10, -4 },
{ 140423, 10, -4 },
{ 117788, 10, -4 },
{ 90468, 10, -4 },
{ 121763, 10, -4 },
{ 63147, 10, -4 },
{ 63147, 10, -4 },
{ 27166, 10, -4 },
{ 35827, 10, -4 },
{ 50666, 10, -4 },
{ 68461, 10, -4 },
{ 95782, 10, -4 },
{ 162429, 10, -4 },
{ 107788, 10, -4 },
{ 123102, 10, -4 },
{ 135109, 10, -4 },
{ 80468, 10, -4 },
{ 17109, 10, -3 },
{ 113102, 10, -4 },
{ 53147, 10, -4 },
{ 34782, 10, -4 },
{ 2, 10, 0 },
{ 59801, 10, -4 },
{ 58756, 10, -4 },
{ 48974, 10, -4 },
{ 43974, 10, -4 },
{ 68461, 10, -4 },
{ 77122, 10, -4 },
{ 77122, 10, -4 },
{ 85782, 10, -4 },
{ 68461, 10, -4 },
{ 85782, 10, -4 },
{ 104442, 10, -4 },
{ 153769, 10, -4 },
{ 99128, 10, -4 },
{ 99128, 10, -4 },
{ 153769, 10, -4 },
{ 90468, 10, -4 },
{ 126449, 10, -4 },
{ 131763, 10, -4 },
{ 162429, 10, -4 },
{ 113102, 10, -4 },
{ 104442, 10, -4 },
{ 145109, 10, -4 },
{ 140423, 10, -4 },
{ 126449, 10, -4 },
{ 117788, 10, -4 },
{ 131763, 10, -4 },
{ 90468, 10, -4 },
{ 162429, 10, -4 },
{ 90468, 10, -4 },
{ 81808, 10, -4 },
{ 117788, 10, -4 },
{ 140423, 10, -4 },
{ 71808, 10, -4 },
{ 17109, 10, -3 },
{ 113102, 10, -4 },
{ 71808, 10, -4 },
{ 117788, 10, -4 },
{ 109128, 10, -4 },
{ 63147, 10, -4 },
{ 149083, 10, -4 },
{ 140423, 10, -4 },
{ 44487, 10, -4 },
{ 109128, 10, -4 },
{ 100468, 10, -4 },
{ 157743, 10, -4 },
{ 149083, 10, -4 },
{ 100468, 10, -4 },
{ 44487, 10, -4 },
{ 157743, 10, -4 },
{ 35827, 10, -4 },
{ 35827, 10, -4 },
{ 26691, 10, -4 },
{ 25, 10, -1 },
{ 59477, 10, -4 },
{ 59404, 10, -4 },
{ 64956, 10, -4 },
{ 4331, 10, -3 },
{ 5089, 10, -3 },
{ 39826, 10, -4 },
{ 38958, 10, -4 },
{ 49377, 10, -4 },
{ 77122, 10, -4 },
{ 71752, 10, -4 },
{ 73831, 10, -4 },
{ 71561, 10, -4 },
{ 63092, 10, -4 },
{ 65361, 10, -4 },
{ 88882, 10, -4 },
{ 91151, 10, -4 },
{ 82682, 10, -4 },
{ 99073, 10, -4 },
{ 101151, 10, -4 },
{ 159138, 10, -4 },
{ 104497, 10, -4 },
{ 105234, 10, -4 },
{ 101249, 10, -4 },
{ 151649, 10, -4 },
{ 147663, 10, -4 },
{ 85098, 10, -4 },
{ 131818, 10, -4 },
{ 126393, 10, -4 },
{ 16455, 10, -3 },
{ 168535, 10, -4 },
{ 98336, 10, -4 },
{ 102322, 10, -4 },
{ 167799, 10, -4 },
{ 113158, 10, -4 },
{ 128472, 10, -4 },
{ 140478, 10, -4 },
{ 128569, 10, -4 },
{ 132554, 10, -4 },
{ 129642, 10, -4 },
{ 125657, 10, -4 },
{ 160309, 10, -4 },
{ 156323, 10, -4 },
{ 96668, 10, -4 },
{ 90468, 10, -4 },
{ 84268, 10, -4 },
{ 78708, 10, -4 },
{ 76438, 10, -4 },
{ 84908, 10, -4 },
{ 85837, 10, -4 },
{ 77177, 10, -4 },
{ 17321, 10, -3 },
{ 177195, 10, -4 },
{ 73928, 10, -4 },
{ 77913, 10, -4 },
{ 123158, 10, -4 },
{ 109128, 10, -4 },
{ 149083, 10, -4 },
{ 135053, 10, -4 },
{ 176459, 10, -4 },
{ 16572, 10, -3 },
{ 58517, 10, -4 },
{ 118472, 10, -4 },
{ 107733, 10, -4 },
{ 49856, 10, -4 },
{ 109128, 10, -4 },
{ 95098, 10, -4 },
{ 163113, 10, -4 },
{ 149083, 10, -4 },
{ 95098, 10, -4 },
{ 50593, 10, -4 },
{ 46608, 10, -4 },
{ 163113, 10, -4 },
{ 63147, 10, -4 },
{ 39389, 10, -4 },
{ 25402, 10, -4 },
{ 22478, 10, -4 },
{ 21797, 10, -4 }
},
y {
{ -6, 10, 0 },
{ -55, 10, -1 },
{ -3, 10, 0 },
{ 15, 10, -1 },
{ -55, 10, -1 },
{ 4, 10, 0 },
{ 15, 10, -1 },
{ -55, 10, -1 },
{ 1, 10, 0 },
{ 4, 10, 0 },
{ 3, 10, 0 },
{ 15, 10, -1 },
{ -55933, 10, -4 },
{ -45, 10, -1 },
{ -4, 10, 0 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ -45, 10, -1 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 7, 10, 0 },
{ -7, 10, 0 },
{ 25, 10, -1 },
{ 54945, 10, -4 },
{ 48364, 10, -4 },
{ -6, 10, 0 },
{ -69945, 10, -4 },
{ -72024, 10, -4 },
{ -63364, 10, -4 },
{ -55, 10, -1 },
{ -4, 10, 0 },
{ -3, 10, 0 },
{ -45, 10, -1 },
{ -25, 10, -1 },
{ -25, 10, -1 },
{ -45, 10, -1 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ 45, 10, -1 },
{ 25, 10, -1 },
{ -4, 10, 0 },
{ 45, 10, -1 },
{ -4, 10, 0 },
{ -55, 10, -1 },
{ 25, 10, -1 },
{ -45, 10, -1 },
{ 15, 10, -1 },
{ 3, 10, 0 },
{ -3, 10, 0 },
{ 25, 10, -1 },
{ 55, 10, -1 },
{ 55, 10, -1 },
{ 4, 10, 0 },
{ 1, 10, 0 },
{ -25, 10, -1 },
{ 25, 10, -1 },
{ 6, 10, 0 },
{ -6, 10, 0 },
{ 15, 10, -1 },
{ 0, 10, 0 },
{ 15, 10, -1 },
{ 3, 10, 0 },
{ -3, 10, 0 },
{ -15, 10, -1 },
{ 3, 10, 0 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ -25, 10, -1 },
{ -1, 10, 0 },
{ 0, 10, 0 },
{ 4, 10, 0 },
{ -15, 10, -1 },
{ 45, 10, -1 },
{ 25, 10, -1 },
{ 40933, 10, -4 },
{ 57024, 10, -4 },
{ -53808, 10, -4 },
{ -76111, 10, -4 },
{ -69945, 10, -4 },
{ -74546, 10, -4 },
{ -77921, 10, -4 },
{ -58757, 10, -4 },
{ -67008, 10, -4 },
{ -49868, 10, -4 },
{ -462, 10, -2 },
{ -331, 10, -2 },
{ -419, 10, -2 },
{ -19631, 10, -4 },
{ -219, 10, -2 },
{ -30369, 10, -4 },
{ -30369, 10, -4 },
{ -219, 10, -2 },
{ -19631, 10, -4 },
{ -481, 10, -2 },
{ -369, 10, -2 },
{ 331, 10, -2 },
{ 331, 10, -2 },
{ 38923, 10, -4 },
{ 45826, 10, -4 },
{ 45826, 10, -4 },
{ 38923, 10, -4 },
{ 481, 10, -2 },
{ 219, 10, -2 },
{ -369, 10, -2 },
{ 39174, 10, -4 },
{ 46077, 10, -4 },
{ -53923, 10, -4 },
{ -60826, 10, -4 },
{ 219, 10, -2 },
{ 219, 10, -2 },
{ -481, 10, -2 },
{ 331, 10, -2 },
{ 9174, 10, -4 },
{ 16077, 10, -4 },
{ -24174, 10, -4 },
{ -31077, 10, -4 },
{ 60826, 10, -4 },
{ 53923, 10, -4 },
{ 55, 10, -1 },
{ 612, 10, -2 },
{ 55, 10, -1 },
{ 45369, 10, -4 },
{ 369, 10, -2 },
{ 34631, 10, -4 },
{ 331, 10, -2 },
{ 219, 10, -2 },
{ 54174, 10, -4 },
{ 61077, 10, -4 },
{ 9174, 10, -4 },
{ 16077, 10, -4 },
{ -31, 10, -2 },
{ 212, 10, -2 },
{ -362, 10, -2 },
{ -119, 10, -2 },
{ 731, 10, -2 },
{ 731, 10, -2 },
{ 219, 10, -2 },
{ -731, 10, -2 },
{ -731, 10, -2 },
{ 331, 10, -2 },
{ -112, 10, -2 },
{ 131, 10, -2 },
{ -281, 10, -2 },
{ -38, 10, -2 },
{ -31, 10, -2 },
{ 38923, 10, -4 },
{ 45826, 10, -4 },
{ -119, 10, -2 },
{ 38, 10, -2 },
{ 59094, 10, -4 },
{ 34868, 10, -4 },
{ 62688, 10, -4 },
{ 269, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
24,
24,
25,
25,
26,
31,
36,
37,
38,
42,
43,
56,
56,
57,
57,
58,
62,
63,
65,
66,
67,
68,
69,
70,
71,
75
},
aid2 {
75,
78,
77,
78,
30,
14,
15,
16,
17,
19,
18,
62,
63,
65,
66,
20,
68,
69,
70,
71,
23,
72,
72,
74,
74,
77
}
}
}
}
}
},
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 { 2, 10, 3 }
},
{
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 15
},
{
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 '00000371F07FFC00000000000000000000000000000162C000003060
0000000000000001D000001E00100800000D28E19E063F9896C99200A80335F77C0002802DB112
A009D981B870888A783EC0D9319460002EB602D8C827BD99828E00000000000000000000000000
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)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-
2-[[(2S)-4-amino-2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butan
oyl]amino]-4-oxo-butanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]-3-ph
enyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(
1H-imidazol-5-yl)propanoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-
2-[[(2S)-4-amino-2-[[(2S)-3-methyl-1-oxo-2-[[oxo-[(2S)-2-pyrrolidinyl]methyl]a
mino]butyl]amino]-1,4-dioxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxohexyl
]amino]-1-oxo-3-phenylpropyl]amino]-4-methyl-1-oxopentyl]amino]-3-hydroxy-1-ox
opropyl]amino]-3-(1H-imidazol-5-yl)propanoic 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)-2-[[(2S
)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-ox
obutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]ami
no]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5
-yl)propanoic 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)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-
2-[[(2S)-4-amino-2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butan
oyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phen
ylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-im
idazol-5-yl)propanoic 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)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)
-2-[[(2S)-4-azanyl-2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidin-2-yl]carbonylamino]bu
tanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoyl]amino]hexanoy
l]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-propan
oyl]amino]-3-(1H-imidazol-5-yl)propanoic 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)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-
2-[[(2S)-4-amino-4-keto-2-[[(2S)-3-methyl-2-[[(2S)-prolyl]amino]butanoyl]amino
]butanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]-3-phenyl-propanoyl]a
mino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-imidazol-5-yl
)propionic 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/C53H77N13O12/c1-30(2)22-37(47(71)65-42(28-67)51(7
5)64-41(53(77)78)25-34-27-56-29-58-34)60-49(73)39(24-33-16-9-6-10-17-33)61-46(
70)36(18-11-12-20-54)59-48(72)38(23-32-14-7-5-8-15-32)62-50(74)40(26-43(55)68)
63-52(76)44(31(3)4)66-45(69)35-19-13-21-57-35/h5-10,14-17,27,29-31,35-42,44,57
,67H,11-13,18-26,28,54H2,1-4H3,(H2,55,68)(H,56,58)(H,59,72)(H,60,73)(H,61,70)(
H,62,74)(H,63,76)(H,64,75)(H,65,71)(H,66,69)(H,77,78)/t35-,36-,37-,38-,39-,40-
,41-,42-,44-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DUTLYPZZJJBEAJ-QISMNGAHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1087.58146494"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C53H77N13O12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1088.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)CC(C(=O)NC(CO)C(=O)NC(CC1=CN=CN1)C(=O)O)NC(=O)C(CC2=C
C=CC=C2)NC(=O)C(CCCCN)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O
)C4CCCN4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)
O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C
@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CCCN4"
},
{
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 { 4, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1087.58146494"
}
},
count {
heavy-atom 78,
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 1001
}
}
}