PC-Compounds ::= {
{
id {
id cid 16760125
},
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
},
element {
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
3,
3,
4,
4,
5,
6,
7,
8,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
38,
39,
39,
40,
40,
42,
42,
42,
43,
43,
43,
44,
44,
44,
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
51,
51,
52,
52,
53,
53,
54,
54,
55,
55,
57
},
aid2 {
40,
109,
20,
25,
97,
29,
104,
29,
33,
38,
41,
45,
56,
119,
17,
18,
20,
27,
28,
38,
19,
33,
73,
37,
45,
102,
41,
44,
103,
39,
107,
108,
22,
23,
24,
25,
29,
58,
20,
21,
59,
26,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
30,
71,
31,
32,
72,
34,
35,
36,
40,
41,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
37,
84,
85,
86,
87,
88,
89,
90,
91,
92,
42,
93,
39,
43,
94,
95,
96,
46,
98,
99,
47,
100,
101,
45,
105,
106,
48,
49,
50,
51,
52,
110,
53,
111,
54,
112,
55,
113,
57,
114,
57,
115,
56,
116,
56,
117,
118
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 11,
top 25,
bottom 29,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 13,
top 21,
bottom 20,
below 59,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 3,
top 30,
bottom 18,
below 71,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 12,
top 40,
bottom 41,
below 74,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 14,
top 42,
bottom 33,
below 93,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 16,
top 43,
bottom 38,
below 94,
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
},
conformers {
{
x {
{ 122382, 10, -4 },
{ 4444, 10, -3 },
{ 231, 10, -2 },
{ 231, 10, -2 },
{ 381, 10, -2 },
{ 79081, 10, -4 },
{ 131042, 10, -4 },
{ 96401, 10, -4 },
{ 105061, 10, -4 },
{ 113722, 10, -4 },
{ 48101, 10, -4 },
{ 113722, 10, -4 },
{ 7042, 10, -3 },
{ 87741, 10, -4 },
{ 105061, 10, -4 },
{ 131042, 10, -4 },
{ 531, 10, -2 },
{ 381, 10, -2 },
{ 6176, 10, -3 },
{ 531, 10, -2 },
{ 6176, 10, -3 },
{ 4444, 10, -3 },
{ 581, 10, -2 },
{ 6176, 10, -3 },
{ 331, 10, -2 },
{ 531, 10, -2 },
{ 105061, 10, -4 },
{ 113722, 10, -4 },
{ 331, 10, -2 },
{ 38101, 10, -4 },
{ 531, 10, -2 },
{ 4444, 10, -3 },
{ 79081, 10, -4 },
{ 96401, 10, -4 },
{ 100061, 10, -4 },
{ 110061, 10, -4 },
{ 87741, 10, -4 },
{ 122382, 10, -4 },
{ 122382, 10, -4 },
{ 122382, 10, -4 },
{ 105061, 10, -4 },
{ 96401, 10, -4 },
{ 113722, 10, -4 },
{ 96401, 10, -4 },
{ 96401, 10, -4 },
{ 96401, 10, -4 },
{ 113722, 10, -4 },
{ 105061, 10, -4 },
{ 87741, 10, -4 },
{ 105061, 10, -4 },
{ 122382, 10, -4 },
{ 105061, 10, -4 },
{ 87741, 10, -4 },
{ 105061, 10, -4 },
{ 122382, 10, -4 },
{ 113722, 10, -4 },
{ 96401, 10, -4 },
{ 412, 10, -2 },
{ 6713, 10, -3 },
{ 67866, 10, -4 },
{ 63881, 10, -4 },
{ 4134, 10, -3 },
{ 3907, 10, -3 },
{ 4754, 10, -3 },
{ 52731, 10, -4 },
{ 612, 10, -2 },
{ 63469, 10, -4 },
{ 6486, 10, -3 },
{ 6713, 10, -3 },
{ 5866, 10, -3 },
{ 3, 10, 0 },
{ 531, 10, -2 },
{ 7042, 10, -3 },
{ 119091, 10, -4 },
{ 32731, 10, -4 },
{ 41201, 10, -4 },
{ 4347, 10, -3 },
{ 593, 10, -2 },
{ 531, 10, -2 },
{ 469, 10, -2 },
{ 4134, 10, -3 },
{ 3907, 10, -3 },
{ 4754, 10, -3 },
{ 93301, 10, -4 },
{ 91032, 10, -4 },
{ 99501, 10, -4 },
{ 105431, 10, -4 },
{ 96961, 10, -4 },
{ 94692, 10, -4 },
{ 104692, 10, -4 },
{ 113161, 10, -4 },
{ 115431, 10, -4 },
{ 9311, 10, -3 },
{ 122382, 10, -4 },
{ 124502, 10, -4 },
{ 128488, 10, -4 },
{ 2, 10, 0 },
{ 98522, 10, -4 },
{ 102507, 10, -4 },
{ 111601, 10, -4 },
{ 107616, 10, -4 },
{ 82372, 10, -4 },
{ 110431, 10, -4 },
{ 2, 10, 0 },
{ 90295, 10, -4 },
{ 94281, 10, -4 },
{ 136412, 10, -4 },
{ 131042, 10, -4 },
{ 127751, 10, -4 },
{ 110431, 10, -4 },
{ 82372, 10, -4 },
{ 99692, 10, -4 },
{ 127751, 10, -4 },
{ 110431, 10, -4 },
{ 82372, 10, -4 },
{ 99692, 10, -4 },
{ 127751, 10, -4 },
{ 96401, 10, -4 },
{ 108352, 10, -4 }
},
y {
{ 1155, 10, -3 },
{ 4655, 10, -3 },
{ 24229, 10, -4 },
{ 4155, 10, -3 },
{ 50211, 10, -4 },
{ 5655, 10, -3 },
{ -1345, 10, -3 },
{ -345, 10, -3 },
{ 3155, 10, -3 },
{ -7345, 10, -3 },
{ 32889, 10, -4 },
{ -1345, 10, -3 },
{ 4155, 10, -3 },
{ 3155, 10, -3 },
{ 1155, 10, -3 },
{ -3345, 10, -3 },
{ 2423, 10, -3 },
{ 32889, 10, -4 },
{ 4655, 10, -3 },
{ 4155, 10, -3 },
{ 5655, 10, -3 },
{ 1923, 10, -3 },
{ 15569, 10, -4 },
{ 2923, 10, -3 },
{ 24229, 10, -4 },
{ 6155, 10, -3 },
{ -1845, 10, -3 },
{ -345, 10, -3 },
{ 4155, 10, -3 },
{ 15569, 10, -4 },
{ 7155, 10, -3 },
{ 5655, 10, -3 },
{ 4655, 10, -3 },
{ -2345, 10, -3 },
{ -979, 10, -3 },
{ -2711, 10, -3 },
{ 4155, 10, -3 },
{ -1845, 10, -3 },
{ -2845, 10, -3 },
{ 155, 10, -3 },
{ 155, 10, -3 },
{ 4655, 10, -3 },
{ -3345, 10, -3 },
{ 1655, 10, -3 },
{ 2655, 10, -3 },
{ 5655, 10, -3 },
{ -4345, 10, -3 },
{ 6155, 10, -3 },
{ 6155, 10, -3 },
{ -4845, 10, -3 },
{ -4845, 10, -3 },
{ 7155, 10, -3 },
{ 7155, 10, -3 },
{ -5845, 10, -3 },
{ -5845, 10, -3 },
{ -6345, 10, -3 },
{ 7655, 10, -3 },
{ 38259, 10, -4 },
{ 4965, 10, -3 },
{ 55473, 10, -4 },
{ 62376, 10, -4 },
{ 24599, 10, -4 },
{ 1613, 10, -3 },
{ 1386, 10, -3 },
{ 12469, 10, -4 },
{ 102, 10, -2 },
{ 18669, 10, -4 },
{ 2386, 10, -3 },
{ 3233, 10, -3 },
{ 34599, 10, -4 },
{ 1886, 10, -3 },
{ 5535, 10, -3 },
{ 3535, 10, -3 },
{ -655, 10, -3 },
{ 12468, 10, -4 },
{ 102, 10, -2 },
{ 18669, 10, -4 },
{ 7155, 10, -3 },
{ 7775, 10, -3 },
{ 7155, 10, -3 },
{ 61919, 10, -4 },
{ 5345, 10, -3 },
{ 51181, 10, -4 },
{ -18081, 10, -4 },
{ -2655, 10, -3 },
{ -28819, 10, -4 },
{ -669, 10, -3 },
{ -442, 10, -3 },
{ -1289, 10, -3 },
{ -3021, 10, -3 },
{ -3248, 10, -3 },
{ -2401, 10, -3 },
{ 3845, 10, -3 },
{ -3465, 10, -3 },
{ -4276, 10, -4 },
{ 2627, 10, -4 },
{ 1886, 10, -3 },
{ 40724, 10, -4 },
{ 47627, 10, -4 },
{ -27624, 10, -4 },
{ -34527, 10, -4 },
{ 2845, 10, -3 },
{ 1465, 10, -3 },
{ 4692, 10, -3 },
{ 17627, 10, -4 },
{ 10724, 10, -4 },
{ -3035, 10, -3 },
{ -3965, 10, -3 },
{ 1465, 10, -3 },
{ 5845, 10, -3 },
{ 5845, 10, -3 },
{ -4535, 10, -3 },
{ -4535, 10, -3 },
{ 7465, 10, -3 },
{ 7465, 10, -3 },
{ -6155, 10, -3 },
{ -6155, 10, -3 },
{ 8275, 10, -3 },
{ -7655, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
18,
19,
25,
28,
37,
39,
46,
46,
47,
47,
48,
49,
50,
51,
52,
53,
54,
55
},
aid2 {
11,
13,
3,
12,
14,
16,
48,
49,
50,
51,
52,
53,
54,
55,
57,
57,
56,
56
}
}
}
}
}
},
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 { 135, 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 11
},
{
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 8
},
{
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 21
},
{
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 '00000371F07FBC004000000000000000000000000000000000003060
00000000000000014000001E04100800000DBCE5D806B20E83C00204880221D218000200002020
000888818E08880A763682913394700025F61198980798C8A08E20000000000000004000000000
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 "(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-
(4-hydroxyphenyl)propanoyl]-tert-butyl-amino]-3-sulfanyl-propanoyl]amino]acety
l]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]-tert-butyl-amino]-3-hyd
roxy-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 "(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-
(4-hydroxyphenyl)-1-oxopropyl]-tert-butylamino]-3-mercapto-1-oxopropyl]amino]-
1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-4-methyl-1-oxopentyl]-tert-butyl
amino]-3-hydroxybutanoic 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,3S)-2-[[(2S)-2-[[(2S)-2-[[
2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-tert<
/I>-butylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amin
o]-4-methylpentanoyl]-tert-butylamino]-3-hydroxybutanoic 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,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-
(4-hydroxyphenyl)propanoyl]-tert-butylamino]-3-sulfanylpropanoyl]amino]acetyl]
amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-tert-butylamino]-3-hydroxyb
utanoic 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,3S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2R)-2-[[(2S)-2-azanyl-3-
(4-hydroxyphenyl)propanoyl]-tert-butyl-amino]-3-sulfanyl-propanoyl]amino]ethan
oylamino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]-tert-butyl-amino]-3-ox
idanyl-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 "(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-
(4-hydroxyphenyl)propanoyl]-tert-butyl-amino]-3-mercapto-propanoyl]amino]acety
l]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]-tert-butyl-amino]-3-hyd
roxy-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/C41H62N6O9S/c1-24(2)19-31(38(54)47(41(7,8)9)34(25
(3)48)39(55)56)45-35(51)30(21-26-13-11-10-12-14-26)44-33(50)22-43-36(52)32(23-
57)46(40(4,5)6)37(53)29(42)20-27-15-17-28(49)18-16-27/h10-18,24-25,29-32,34,48
-49,57H,19-23,42H2,1-9H3,(H,43,52)(H,44,50)(H,45,51)(H,55,56)/t25-,29-,30-,31-
,32-,34-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DKELEHWYMDONTP-DHWQJOKWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 11, 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 "814.42989875"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C41H62N6O9S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "815.0"
},
{
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)CC(C(=O)N(C(C(C)O)C(=O)O)C(C)(C)C)NC(=O)C(CC1=CC=CC=C
1)NC(=O)CNC(=O)C(CS)N(C(=O)C(CC2=CC=C(C=C2)O)N)C(C)(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H]([C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=
CC=CC=C1)NC(=O)CNC(=O)[C@H](CS)N(C(=O)[C@H](CC2=CC=C(C=C2)O)N)C(C)(C)C)C(C)(C)
C)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 { 233, 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 "814.42989875"
}
},
count {
heavy-atom 57,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}