PC-Compounds ::= {
{
id {
id cid 71571545
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
7,
8,
9,
10,
10,
11,
12,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
34,
35,
35,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
42,
43,
43,
43,
44,
44,
44,
46,
46,
46,
47,
47,
47,
49,
49,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
56,
56,
56,
58,
58,
59,
59,
60,
60,
60,
61,
61,
62,
62,
62,
63,
63,
63,
64,
64,
64,
65,
65,
66,
66,
69,
70,
70,
70,
71,
72,
72,
73,
73,
74,
74,
74,
75,
75,
76,
76,
77,
79,
79,
80,
81,
81,
82,
83,
83,
83
},
aid2 {
34,
36,
41,
45,
48,
57,
67,
151,
67,
68,
78,
158,
80,
84,
163,
84,
30,
33,
34,
36,
39,
96,
35,
41,
97,
38,
48,
105,
42,
55,
110,
45,
53,
115,
47,
57,
120,
50,
55,
54,
68,
127,
64,
80,
144,
69,
82,
147,
77,
82,
79,
85,
81,
156,
157,
85,
159,
160,
85,
161,
162,
31,
36,
86,
32,
87,
88,
33,
89,
90,
91,
92,
35,
37,
93,
42,
94,
95,
40,
41,
98,
43,
45,
99,
44,
46,
100,
50,
49,
101,
102,
51,
103,
104,
106,
107,
108,
48,
52,
109,
58,
59,
111,
112,
113,
114,
61,
116,
117,
60,
67,
118,
56,
57,
119,
121,
62,
63,
122,
65,
123,
66,
124,
69,
125,
126,
72,
73,
128,
129,
130,
131,
132,
133,
68,
70,
134,
71,
135,
71,
136,
77,
74,
137,
138,
139,
75,
140,
76,
141,
79,
142,
143,
78,
145,
78,
146,
148,
149,
150,
81,
83,
152,
153,
84,
154,
155
},
order {
double,
double,
double,
double,
double,
double,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 30,
above 14,
top 36,
bottom 31,
below 86,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 16,
top 37,
bottom 34,
below 93,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 17,
top 40,
bottom 41,
below 98,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 15,
top 43,
bottom 45,
below 99,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 38,
top 44,
bottom 46,
below 100,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 20,
top 52,
bottom 48,
below 109,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 19,
top 60,
bottom 67,
below 118,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 22,
top 56,
bottom 57,
below 119,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 23,
top 70,
bottom 68,
below 134,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 81,
above 27,
top 83,
bottom 80,
below 152,
parity counterclockwise,
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
},
conformers {
{
x {
{ 101571, 10, -4 },
{ 89128, 10, -4 },
{ 103651, 10, -4 },
{ 63147, 10, -4 },
{ 119398, 10, -4 },
{ 121478, 10, -4 },
{ 27166, 10, -4 },
{ 35827, 10, -4 },
{ 120283, 10, -4 },
{ 6322, 10, -3 },
{ 156247, 10, -4 },
{ 171995, 10, -4 },
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{ 106924, 10, -4 },
{ 80468, 10, -4 },
{ 120593, 10, -4 },
{ 107809, 10, -4 },
{ 143546, 10, -4 },
{ 53147, 10, -4 },
{ 104536, 10, -4 },
{ 148546, 10, -4 },
{ 125636, 10, -4 },
{ 139305, 10, -4 },
{ 34782, 10, -4 },
{ 2, 10, 0 },
{ 17111, 10, -3 },
{ 143463, 10, -4 },
{ 188052, 10, -4 },
{ 176462, 10, -4 },
{ 97788, 10, -4 },
{ 98834, 10, -4 },
{ 108615, 10, -4 },
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{ 25, 10, -1 },
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{ 80468, 10, -4 },
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{ 49856, 10, -4 },
{ 117414, 10, -4 },
{ 99928, 10, -4 },
{ 157532, 10, -4 },
{ 104086, 10, -4 },
{ 54487, 10, -4 },
{ 68517, 10, -4 },
{ 50593, 10, -4 },
{ 46608, 10, -4 },
{ 130243, 10, -4 },
{ 104708, 10, -4 },
{ 112062, 10, -4 },
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{ 101099, 10, -4 },
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{ 97267, 10, -4 },
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{ 40457, 10, -4 },
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{ 147568, 10, -4 },
{ 139771, 10, -4 },
{ 40457, 10, -4 },
{ 9349, 10, -3 },
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{ 159053, 10, -4 },
{ 134697, 10, -4 },
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{ 25402, 10, -4 },
{ 16451, 10, -3 },
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{ 22478, 10, -4 },
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{ 192659, 10, -4 },
{ 189341, 10, -4 },
{ 181069, 10, -4 },
{ 170565, 10, -4 },
{ 173284, 10, -4 }
},
y {
{ 39739, 10, -4 },
{ 45279, 10, -4 },
{ 29957, 10, -4 },
{ 70279, 10, -4 },
{ -2477, 10, -4 },
{ -12259, 10, -4 },
{ 60279, 10, -4 },
{ 45279, 10, -4 },
{ -48294, 10, -4 },
{ -29754, 10, -4 },
{ -50874, 10, -4 },
{ -83308, 10, -4 },
{ -86909, 10, -4 },
{ 56212, 10, -4 },
{ 60279, 10, -4 },
{ 33558, 10, -4 },
{ 10394, 10, -4 },
{ 52819, 10, -4 },
{ 55279, 10, -4 },
{ -1586, 10, -3 },
{ 3743, 10, -3 },
{ -31822, 10, -4 },
{ -54475, 10, -4 },
{ 85224, 10, -4 },
{ 78643, 10, -4 },
{ -37491, 10, -4 },
{ -74038, 10, -4 },
{ -3389, 10, -3 },
{ -21018, 10, -4 },
{ 60279, 10, -4 },
{ 70224, 10, -4 },
{ 72303, 10, -4 },
{ 63643, 10, -4 },
{ 4643, 10, -3 },
{ 4334, 10, -3 },
{ 55279, 10, -4 },
{ 50031, 10, -4 },
{ 17086, 10, -4 },
{ 55279, 10, -4 },
{ 13996, 10, -4 },
{ 26867, 10, -4 },
{ 46941, 10, -4 },
{ 45279, 10, -4 },
{ 4214, 10, -4 },
{ 60279, 10, -4 },
{ 20687, 10, -4 },
{ -6078, 10, -4 },
{ 613, 10, -4 },
{ 40279, 10, -4 },
{ 3743, 10, -3 },
{ 1124, 10, -4 },
{ -2988, 10, -4 },
{ 60279, 10, -4 },
{ -28732, 10, -4 },
{ 46941, 10, -4 },
{ -35423, 10, -4 },
{ -1895, 10, -3 },
{ 45279, 10, -4 },
{ 30279, 10, -4 },
{ 70279, 10, -4 },
{ -968, 10, -3 },
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{ 40279, 10, -4 },
{ 25279, 10, -4 },
{ 55279, 10, -4 },
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{ 30279, 10, -4 },
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{ 87303, 10, -4 },
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{ 7639, 10, -3 },
{ 70224, 10, -4 },
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{ 41424, 10, -4 },
{ 55506, 10, -4 },
{ 53848, 10, -4 },
{ 66479, 10, -4 },
{ 31643, 10, -4 },
{ 19002, 10, -4 },
{ 61479, 10, -4 },
{ 2006, 10, -3 },
{ 39453, 10, -4 },
{ 46356, 10, -4 },
{ 3998, 10, -4 },
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{ 1231, 10, -3 },
{ 16079, 10, -4 },
{ 24835, 10, -4 },
{ 25294, 10, -4 },
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{ 59019, 10, -4 },
{ 32415, 10, -4 },
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{ -792, 10, -4 },
{ 702, 10, -3 },
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{ -30417, 10, -4 },
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{ 43379, 10, -4 },
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{ -32528, 10, -4 },
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{ 27179, 10, -4 },
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{ -525, 10, -4 },
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{ 65147, 10, -4 },
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{ -30584, 10, -4 },
{ 57179, 10, -4 },
{ -65431, 10, -4 },
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{ -7022, 10, -3 },
{ -64297, 10, -4 },
{ -80102, 10, -4 },
{ -72122, 10, -4 },
{ -35818, 10, -4 },
{ -29741, 10, -4 },
{ -39954, 10, -4 },
{ -1687, 10, -3 },
{ -19102, 10, -4 },
{ -89373, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down
},
aid1 {
18,
18,
21,
21,
24,
24,
25,
25,
30,
35,
38,
39,
40,
42,
47,
49,
49,
53,
54,
58,
59,
61,
61,
64,
65,
66,
69,
72,
73,
75,
76,
81
},
aid2 {
42,
55,
50,
55,
69,
82,
77,
82,
36,
16,
17,
15,
46,
50,
20,
58,
59,
19,
22,
65,
66,
72,
73,
23,
71,
71,
77,
75,
76,
78,
78,
27
}
}
}
}
}
},
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 { 23, 10, 2 }
},
{
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 15
},
{
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 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 "2021.05.07"
},
value binary '00000371F07FFC00000000000000000000000000000162C580003060
0000000000000001F400001E00100800000D2CC19E043F9E97C99200A80335F77C0002802DB132
A009D981BE78888A6E3AC2D9339470002ED613D8D827BFD9A28E20000000000000004000000000
000000000000000000'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 "(3S)-3-amino-4-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S,2R)-1-[[(1
S)-2-[(2R)-2-[[(1S)-1-benzyl-2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amin
o]-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-1-(1H-imidazol-5-ylmethyl)-2-oxo-eth
yl]carbamoyl]-2-methyl-butyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]ca
rbamoyl]-2-methyl-propyl]carbamoyl]-4-guanidino-butyl]amino]-4-oxo-butanoic
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 "(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2
S)-1-[(2R)-2-[[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo
-3-phenylpropan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-3-(1H-imidazol-5-yl)-1-
oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-o
xopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamin
o)-1-oxopentan-2-yl]amino]-4-oxobutanoic 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 "(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2
S)-1-[[(2S,3R)-1-[[(2S)-1-[(2R)-2-[[(2S<
/I>)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3
-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-ox
opropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxo
propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)
-1-oxopentan-2-yl]amino]-4-oxobutanoic 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 "(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2
S)-1-[(2R)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-
3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropa
n-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan
-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxo
pentan-2-yl]amino]-4-oxobutanoic 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 "(3S)-3-azanyl-4-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[
[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S,3R)-1-[[(2S)-3-(1H-imidazol-5-yl)-1
-[(2R)-2-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxidanyl-1-oxidanylidene-propa
n-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-
1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]
-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]
-1-oxidanylidene-pentan-2-yl]amino]-4-oxidanylidene-butanoic 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 "(3S)-3-amino-4-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S,2R)-1-[[(1
S)-2-[(2R)-2-[[(1S)-1-benzyl-2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amin
o]-2-keto-ethyl]carbamoyl]pyrrolidino]-1-(1H-imidazol-5-ylmethyl)-2-keto-ethyl
]carbamoyl]-2-methyl-butyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]carbamoyl]-
2-methyl-propyl]carbamoyl]-4-guanidino-butyl]amino]-4-keto-butyric 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/C56H78N16O13/c1-5-31(4)46(71-50(79)40(22-33-15-17
-36(73)18-16-33)67-52(81)45(30(2)3)70-48(77)38(13-9-19-62-56(58)59)65-47(76)37
(57)25-44(74)75)53(82)68-41(23-34-26-60-28-63-34)54(83)72-20-10-14-43(72)51(80
)66-39(21-32-11-7-6-8-12-32)49(78)69-42(55(84)85)24-35-27-61-29-64-35/h6-8,11-
12,15-18,26-31,37-43,45-46,73H,5,9-10,13-14,19-25,57H2,1-4H3,(H,60,63)(H,61,64
)(H,65,76)(H,66,80)(H,67,81)(H,68,82)(H,69,78)(H,70,77)(H,71,79)(H,74,75)(H,84
,85)(H4,58,59,62)/t31-,37+,38+,39+,40+,41+,42+,43-,45+,46+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LJXGOQOPNPFXFT-HNQSJNRUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -22, 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 "1182.59342661"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C56H78N16O13"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1183.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C
3)C(=O)NC(CC4=CN=CN4)C(=O)O)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(C(C)C)NC(=O)C(CCCN
=C(N)N)NC(=O)C(CC(=O)O)N"
},
{
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@@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@@H]
2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CN=CN4)C(=O)O)NC(=O)[C@H](CC5=CC=C
(C=C5)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N"
},
{
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 { 467, 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 "1182.59342661"
}
},
count {
heavy-atom 85,
atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}