PC-Compounds ::= {
{
id {
id cid 133304
},
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
},
element {
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
1,
2,
2,
3,
4,
5,
6,
7,
7,
8,
9,
9,
10,
11,
11,
12,
13,
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,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
37,
37,
37,
39,
39,
39,
41,
41,
41,
42,
42,
42,
43,
43,
44,
44,
45,
45,
45,
47,
47,
48,
48,
50,
51,
51,
52,
52,
53,
53,
54,
54,
55,
55,
56,
56,
56,
57,
58,
59,
59
},
aid2 {
43,
56,
29,
96,
34,
35,
36,
38,
44,
99,
40,
46,
104,
46,
49,
111,
49,
50,
58,
24,
34,
72,
25,
38,
75,
27,
36,
77,
26,
40,
78,
30,
35,
79,
37,
50,
95,
47,
100,
101,
53,
58,
112,
59,
115,
116,
29,
35,
60,
31,
36,
61,
32,
34,
62,
28,
46,
63,
33,
64,
65,
45,
66,
38,
44,
67,
41,
68,
69,
43,
70,
71,
39,
73,
74,
40,
42,
76,
47,
80,
81,
49,
82,
83,
48,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
51,
52,
53,
54,
97,
55,
98,
102,
103,
57,
105,
57,
106,
107,
108,
109,
110,
59,
113,
114
},
order {
single,
single,
single,
single,
double,
double,
double,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
double,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 24,
above 15,
top 29,
bottom 35,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 16,
top 31,
bottom 36,
below 61,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 18,
top 32,
bottom 34,
below 62,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 17,
top 28,
bottom 46,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 2,
top 24,
bottom 45,
below 66,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 19,
top 44,
bottom 38,
below 67,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 20,
top 42,
bottom 40,
below 76,
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
},
conformers {
{
x {
{ 120632, 10, -4 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 85991, 10, -4 },
{ 120632, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 129292, 10, -4 },
{ 155273, 10, -4 },
{ 94651, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 103312, 10, -4 },
{ 77331, 10, -4 },
{ 120632, 10, -4 },
{ 77331, 10, -4 },
{ 146613, 10, -4 },
{ 172594, 10, -4 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 103312, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 111972, 10, -4 },
{ 6001, 10, -3 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 111972, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 111972, 10, -4 },
{ 4269, 10, -3 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 103312, 10, -4 },
{ 3403, 10, -3 },
{ 129292, 10, -4 },
{ 111972, 10, -4 },
{ 94651, 10, -4 },
{ 137953, 10, -4 },
{ 111972, 10, -4 },
{ 94651, 10, -4 },
{ 120632, 10, -4 },
{ 103312, 10, -4 },
{ 155273, 10, -4 },
{ 163933, 10, -4 },
{ 85991, 10, -4 },
{ 6538, 10, -3 },
{ 108681, 10, -4 },
{ 5672, 10, -3 },
{ 62131, 10, -4 },
{ 66116, 10, -4 },
{ 77331, 10, -4 },
{ 827, 10, -2 },
{ 47365, 10, -4 },
{ 55335, 10, -4 },
{ 114092, 10, -4 },
{ 118078, 10, -4 },
{ 100021, 10, -4 },
{ 5789, 10, -3 },
{ 53905, 10, -4 },
{ 7404, 10, -3 },
{ 111972, 10, -4 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 70791, 10, -4 },
{ 74776, 10, -4 },
{ 46675, 10, -4 },
{ 38705, 10, -4 },
{ 101191, 10, -4 },
{ 97206, 10, -4 },
{ 109851, 10, -4 },
{ 105866, 10, -4 },
{ 88112, 10, -4 },
{ 92097, 10, -4 },
{ 71131, 10, -4 },
{ 77331, 10, -4 },
{ 83531, 10, -4 },
{ 6655, 10, -3 },
{ 62565, 10, -4 },
{ 120632, 10, -4 },
{ 63301, 10, -4 },
{ 117341, 10, -4 },
{ 89282, 10, -4 },
{ 9136, 10, -3 },
{ 77331, 10, -4 },
{ 827, 10, -2 },
{ 133967, 10, -4 },
{ 141938, 10, -4 },
{ 3732, 10, -3 },
{ 117341, 10, -4 },
{ 89282, 10, -4 },
{ 126832, 10, -4 },
{ 120632, 10, -4 },
{ 114432, 10, -4 },
{ 103312, 10, -4 },
{ 2, 10, 0 },
{ 146613, 10, -4 },
{ 167919, 10, -4 },
{ 159948, 10, -4 },
{ 177963, 10, -4 },
{ 172594, 10, -4 }
},
y {
{ -156, 10, -2 },
{ -156, 10, -2 },
{ -356, 10, -2 },
{ -6, 10, -2 },
{ 444, 10, -2 },
{ 94, 10, -2 },
{ 244, 10, -2 },
{ -456, 10, -2 },
{ 694, 10, -2 },
{ 544, 10, -2 },
{ 294, 10, -2 },
{ 144, 10, -2 },
{ -506, 10, -2 },
{ -756, 10, -2 },
{ -206, 10, -2 },
{ 244, 10, -2 },
{ 444, 10, -2 },
{ -456, 10, -2 },
{ -6, 10, -2 },
{ -656, 10, -2 },
{ 894, 10, -2 },
{ -606, 10, -2 },
{ -656, 10, -2 },
{ -156, 10, -2 },
{ 294, 10, -2 },
{ -356, 10, -2 },
{ 544, 10, -2 },
{ 594, 10, -2 },
{ -206, 10, -2 },
{ 94, 10, -2 },
{ 244, 10, -2 },
{ -306, 10, -2 },
{ 694, 10, -2 },
{ -306, 10, -2 },
{ -56, 10, -2 },
{ 394, 10, -2 },
{ -606, 10, -2 },
{ 144, 10, -2 },
{ 744, 10, -2 },
{ -506, 10, -2 },
{ 294, 10, -2 },
{ -656, 10, -2 },
{ -206, 10, -2 },
{ 144, 10, -2 },
{ -306, 10, -2 },
{ 594, 10, -2 },
{ 844, 10, -2 },
{ -756, 10, -2 },
{ 244, 10, -2 },
{ -606, 10, -2 },
{ -806, 10, -2 },
{ -806, 10, -2 },
{ -656, 10, -2 },
{ -906, 10, -2 },
{ -906, 10, -2 },
{ -56, 10, -2 },
{ -956, 10, -2 },
{ -656, 10, -2 },
{ -606, 10, -2 },
{ -218, 10, -2 },
{ 325, 10, -2 },
{ -387, 10, -2 },
{ 513, 10, -2 },
{ 53574, 10, -4 },
{ 60477, 10, -4 },
{ -144, 10, -2 },
{ 63, 10, -2 },
{ 1965, 10, -3 },
{ 1965, 10, -3 },
{ -36426, 10, -4 },
{ -29523, 10, -4 },
{ -175, 10, -2 },
{ 75226, 10, -4 },
{ 68323, 10, -4 },
{ 275, 10, -2 },
{ -668, 10, -2 },
{ 413, 10, -2 },
{ -487, 10, -2 },
{ -37, 10, -2 },
{ 68574, 10, -4 },
{ 75477, 10, -4 },
{ 3415, 10, -3 },
{ 3415, 10, -3 },
{ -59774, 10, -4 },
{ -66677, 10, -4 },
{ -14774, 10, -4 },
{ -21677, 10, -4 },
{ 8574, 10, -4 },
{ 15477, 10, -4 },
{ -306, 10, -2 },
{ -368, 10, -2 },
{ -306, 10, -2 },
{ 90226, 10, -4 },
{ 83323, 10, -4 },
{ -718, 10, -2 },
{ -187, 10, -2 },
{ -775, 10, -2 },
{ -775, 10, -2 },
{ 275, 10, -2 },
{ 956, 10, -2 },
{ 863, 10, -2 },
{ -7035, 10, -3 },
{ -7035, 10, -3 },
{ 725, 10, -2 },
{ -937, 10, -2 },
{ -937, 10, -2 },
{ -56, 10, -2 },
{ 6, 10, -2 },
{ -56, 10, -2 },
{ -1018, 10, -2 },
{ 263, 10, -2 },
{ -544, 10, -2 },
{ -5585, 10, -3 },
{ -5585, 10, -3 },
{ -625, 10, -2 },
{ -718, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
24,
25,
26,
27,
29,
30,
37,
48,
48,
51,
52,
54,
55
},
aid2 {
15,
16,
18,
17,
2,
19,
20,
51,
52,
54,
55,
57,
57
}
}
}
}
}
},
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 { 142, 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 13
},
{
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 29
},
{
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 '00000371F07FFC004000000000000000000000000000000000003000
00000000000000010000001E04100800000C3CE5D806B20882C00208880221D218000200002000
100888818800880A7036A0913194600026B600988807BCDF828E00000000000000000000000000
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)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2
S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methy
lsulfanyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]
-4-carboxy-butanoyl]amino]hexanoic 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)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2
S)-2-[[2-[(2-amino-1-oxoethyl)amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]am
ino]-4-(methylthio)-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-
oxopropyl]amino]-4-carboxy-1-oxobutyl]amino]hexanoic 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)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2
S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amin
o]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hyd
roxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]hexanoic
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)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2
S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methyl
sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-c
arboxybutanoyl]amino]hexanoic 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)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(
2S)-2-[2-(2-azanylethanoylamino)ethanoylamino]-3-phenyl-propanoyl]amino]-4-met
hylsulfanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-propanoyl]am
ino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]hexanoic 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)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S,3R)-2-[[(
2S)-2-[[(2S)-2-[[2-(glycylamino)acetyl]amino]-3-phenyl-propanoyl]amino]-4-(met
hylthio)butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]bu
tanoyl]amino]hexanoic 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/C36H57N9O13S/c1-20(47)30(35(56)44-26(19-46)34(55)
41-22(11-12-29(50)51)31(52)43-24(36(57)58)10-6-7-14-37)45-32(53)23(13-15-59-2)
42-33(54)25(16-21-8-4-3-5-9-21)40-28(49)18-39-27(48)17-38/h3-5,8-9,20,22-26,30
,46-47H,6-7,10-19,37-38H2,1-2H3,(H,39,48)(H,40,49)(H,41,55)(H,42,54)(H,43,52)(
H,44,56)(H,45,53)(H,50,51)(H,57,58)/t20-,22+,23+,24+,25+,26+,30+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BSXRSZNOGAFXQD-PAVUUCRMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -8, 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 "855.37965408"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C36H57N9O13S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "856.0"
},
{
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(C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)O)NC(=
O)C(CCSC)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N
[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CN)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 { 396, 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 "855.37965408"
}
},
count {
heavy-atom 59,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}