PC-Compounds ::= {
{
id {
id cid 68816985
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
5,
6,
7,
8,
9,
9,
10,
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,
20,
20,
20,
21,
21,
22,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
33,
33,
33,
35,
35,
35,
36,
36,
36,
38,
38,
38,
39,
39,
39,
40,
40,
41,
42,
42,
42,
43,
43,
43,
44,
44,
45,
45,
46,
47,
48,
48,
48,
49,
49,
50,
50,
51,
51,
52,
52,
53,
54,
55,
55,
56,
56,
57,
57,
58,
58,
59,
59
},
aid2 {
22,
23,
32,
34,
37,
103,
37,
41,
54,
60,
118,
18,
21,
22,
25,
27,
32,
23,
29,
79,
31,
34,
85,
24,
41,
86,
46,
47,
104,
44,
54,
105,
57,
116,
117,
19,
23,
61,
20,
62,
63,
21,
64,
65,
66,
67,
24,
30,
68,
26,
37,
69,
28,
70,
71,
28,
72,
73,
74,
75,
33,
34,
76,
38,
39,
77,
32,
35,
78,
36,
80,
81,
40,
82,
83,
42,
43,
84,
87,
88,
89,
90,
91,
92,
45,
46,
44,
93,
94,
95,
96,
97,
98,
48,
99,
47,
49,
100,
50,
51,
101,
102,
52,
106,
53,
107,
55,
56,
53,
108,
109,
57,
58,
110,
59,
111,
112,
113,
60,
114,
60,
115
},
order {
double,
double,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 10,
top 19,
bottom 23,
below 61,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 14,
top 30,
bottom 22,
below 68,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 11,
top 26,
bottom 37,
below 69,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 12,
top 33,
bottom 34,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 13,
top 35,
bottom 32,
below 78,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 16,
top 48,
bottom 41,
below 99,
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
},
conformers {
{
x {
{ 102708, 10, -4 },
{ 8903, 10, -3 },
{ 72566, 10, -4 },
{ 79244, 10, -4 },
{ 68404, 10, -4 },
{ 75421, 10, -4 },
{ 13609, 10, -3 },
{ 14417, 10, -3 },
{ 183928, 10, -4 },
{ 112913, 10, -4 },
{ 56103, 10, -4 },
{ 92601, 10, -4 },
{ 66353, 10, -4 },
{ 129073, 10, -4 },
{ 46783, 10, -4 },
{ 154375, 10, -4 },
{ 16033, 10, -3 },
{ 105493, 10, -4 },
{ 109576, 10, -4 },
{ 11952, 10, -3 },
{ 121582, 10, -4 },
{ 11185, 10, -3 },
{ 95708, 10, -4 },
{ 11993, 10, -3 },
{ 58199, 10, -4 },
{ 49547, 10, -4 },
{ 46156, 10, -4 },
{ 42104, 10, -4 },
{ 82816, 10, -4 },
{ 118868, 10, -4 },
{ 59674, 10, -4 },
{ 62781, 10, -4 },
{ 7971, 10, -3 },
{ 76138, 10, -4 },
{ 49889, 10, -4 },
{ 86388, 10, -4 },
{ 67341, 10, -4 },
{ 126948, 10, -4 },
{ 109725, 10, -4 },
{ 46783, 10, -4 },
{ 137153, 10, -4 },
{ 83282, 10, -4 },
{ 96173, 10, -4 },
{ 146295, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 147358, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 1565, 10, -2 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 153313, 10, -4 },
{ 16458, 10, -3 },
{ 157563, 10, -4 },
{ 161393, 10, -4 },
{ 173723, 10, -4 },
{ 166705, 10, -4 },
{ 174785, 10, -4 },
{ 103878, 10, -4 },
{ 110876, 10, -4 },
{ 103683, 10, -4 },
{ 125687, 10, -4 },
{ 11953, 10, -3 },
{ 124094, 10, -4 },
{ 127482, 10, -4 },
{ 120589, 10, -4 },
{ 6301, 10, -3 },
{ 532, 10, -2 },
{ 44947, 10, -4 },
{ 40256, 10, -4 },
{ 47434, 10, -4 },
{ 38468, 10, -4 },
{ 36729, 10, -4 },
{ 86957, 10, -4 },
{ 124536, 10, -4 },
{ 57748, 10, -4 },
{ 96742, 10, -4 },
{ 7424, 10, -3 },
{ 75884, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 80321, 10, -4 },
{ 64427, 10, -4 },
{ 129732, 10, -4 },
{ 123295, 10, -4 },
{ 131958, 10, -4 },
{ 130601, 10, -4 },
{ 107213, 10, -4 },
{ 104057, 10, -4 },
{ 112237, 10, -4 },
{ 77388, 10, -4 },
{ 81355, 10, -4 },
{ 89175, 10, -4 },
{ 97452, 10, -4 },
{ 10224, 10, -3 },
{ 94895, 10, -4 },
{ 145637, 10, -4 },
{ 58819, 10, -4 },
{ 145868, 10, -4 },
{ 141172, 10, -4 },
{ 74072, 10, -4 },
{ 48709, 10, -4 },
{ 160044, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 163922, 10, -4 },
{ 152553, 10, -4 },
{ 16735, 10, -3 },
{ 16412, 10, -3 },
{ 178732, 10, -4 },
{ 167364, 10, -4 },
{ 16534, 10, -3 },
{ 154662, 10, -4 },
{ 184587, 10, -4 }
},
y {
{ -14087, 10, -4 },
{ 11993, 10, -4 },
{ 17374, 10, -4 },
{ 9931, 10, -4 },
{ 46527, 10, -4 },
{ 30692, 10, -4 },
{ -27711, 10, -4 },
{ -33603, 10, -4 },
{ 12434, 10, -4 },
{ -92, 10, -4 },
{ 22755, 10, -4 },
{ -4955, 10, -4 },
{ -1637, 10, -4 },
{ -11876, 10, -4 },
{ -21856, 10, -4 },
{ -19608, 10, -4 },
{ -45386, 10, -4 },
{ 6612, 10, -4 },
{ 15741, 10, -4 },
{ 14678, 10, -4 },
{ 4893, 10, -4 },
{ -10035, 10, -4 },
{ 455, 10, -3 },
{ -15927, 10, -4 },
{ 32532, 10, -4 },
{ 37548, 10, -4 },
{ 21727, 10, -4 },
{ 30869, 10, -4 },
{ -7017, 10, -4 },
{ -25871, 10, -4 },
{ 5806, 10, -4 },
{ 15312, 10, -4 },
{ -16523, 10, -4 },
{ 426, 10, -4 },
{ 3744, 10, -4 },
{ -23966, 10, -4 },
{ 36584, 10, -4 },
{ -31762, 10, -4 },
{ -29922, 10, -4 },
{ -5761, 10, -4 },
{ -17768, 10, -4 },
{ -33471, 10, -4 },
{ -21904, 10, -4 },
{ -13716, 10, -4 },
{ -8808, 10, -4 },
{ -13808, 10, -4 },
{ -18808, 10, -4 },
{ -3773, 10, -4 },
{ -3808, 10, -4 },
{ -23808, 10, -4 },
{ 279, 10, -4 },
{ -8808, 10, -4 },
{ -18808, 10, -4 },
{ -29551, 10, -4 },
{ -5613, 10, -4 },
{ 10222, 10, -4 },
{ -35443, 10, -4 },
{ -1561, 10, -4 },
{ 14274, 10, -4 },
{ 8382, 10, -4 },
{ 626, 10, -4 },
{ 21803, 10, -4 },
{ 17667, 10, -4 },
{ 15316, 10, -4 },
{ 20878, 10, -4 },
{ -775, 10, -4 },
{ 6799, 10, -4 },
{ -9762, 10, -4 },
{ 28622, 10, -4 },
{ 42557, 10, -4 },
{ 41704, 10, -4 },
{ 19821, 10, -4 },
{ 1566, 10, -3 },
{ 35891, 10, -4 },
{ 27778, 10, -4 },
{ -11632, 10, -4 },
{ -23359, 10, -4 },
{ -87, 10, -4 },
{ -957, 10, -3 },
{ -13602, 10, -4 },
{ -21402, 10, -4 },
{ 9941, 10, -4 },
{ 4618, 10, -4 },
{ -25244, 10, -4 },
{ -753, 10, -3 },
{ -5711, 10, -4 },
{ -36772, 10, -4 },
{ -35415, 10, -4 },
{ -26753, 10, -4 },
{ -24254, 10, -4 },
{ -32434, 10, -4 },
{ -3559, 10, -3 },
{ -31545, 10, -4 },
{ -39364, 10, -4 },
{ -35397, 10, -4 },
{ -2797, 10, -3 },
{ -20625, 10, -4 },
{ -15837, 10, -4 },
{ -19881, 10, -4 },
{ -13808, 10, -4 },
{ 2246, 10, -4 },
{ -4194, 10, -4 },
{ 49039, 10, -4 },
{ -27749, 10, -4 },
{ -17096, 10, -4 },
{ 2392, 10, -4 },
{ -30008, 10, -4 },
{ -5708, 10, -4 },
{ -21908, 10, -4 },
{ -11778, 10, -4 },
{ 13875, 10, -4 },
{ -37162, 10, -4 },
{ -29875, 10, -4 },
{ -5214, 10, -4 },
{ 20439, 10, -4 },
{ -49039, 10, -4 },
{ -47898, 10, -4 },
{ 18598, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
15,
18,
24,
25,
29,
31,
40,
40,
44,
45,
45,
47,
49,
50,
51,
51,
52,
55,
56,
58,
59
},
aid2 {
46,
47,
23,
14,
37,
12,
13,
45,
46,
16,
47,
49,
50,
52,
53,
55,
56,
53,
58,
59,
60,
60
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 154, 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 10
},
{
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 18
},
{
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
0000000000005801F400001E00100800000D2CC19E043ECEF3C99200A80335F75C008280203122
2008D9A1BE6C980A66F2C291B394700864D611D8D80798D9E28EA0000000000200004000000000
040000000000000000'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)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-amin
oacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]pyrrolidi
ne-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrr
olidine-2-carboxylic 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)-1-[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-ami
no-1-oxoethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-methyl-1-oxobuty
l]-2-pyrrolidinyl]-oxomethyl]amino]-4-methyl-1-oxopentyl]amino]-3-(1H-indol-3-
yl)-1-oxopropyl]-2-pyrrolidinecarboxylic 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)-1-[(2S)-2-[[(2S)-2-[[(2S)
-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)pr
opanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoy
l]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic 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)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-amin
oacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidin
e-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrol
idine-2-carboxylic 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)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(2-azany
lethanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]pyrrolid
in-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]py
rrolidine-2-carboxylic 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)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(glycyla
mino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]prolyl]amino]-4-me
thyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]proline"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C43H58N8O9/c1-24(2)19-31(38(54)48-33(41(57)51-18-
8-12-35(51)43(59)60)21-27-23-45-30-10-6-5-9-29(27)30)47-40(56)34-11-7-17-50(34
)42(58)37(25(3)4)49-39(55)32(46-36(53)22-44)20-26-13-15-28(52)16-14-26/h5-6,9-
10,13-16,23-25,31-35,37,45,52H,7-8,11-12,17-22,44H2,1-4H3,(H,46,53)(H,47,56)(H
,48,54)(H,49,55)(H,59,60)/t31-,32-,33-,34-,35-,37-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QPMOBFQPZJSHKN-OPGKZIRUSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 6, 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 "830.43267546"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C43H58N8O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "831.0"
},
{
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)NC(CC1=CNC2=CC=CC=C21)C(=O)N3CCCC3C(=O)O)NC(=
O)C4CCCN4C(=O)C(C(C)C)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)CN"
},
{
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)C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N3CCC[C@
H]3C(=O)O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](C(C)C)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O
)CN"
},
{
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 { 256, 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 "830.43267546"
}
},
count {
heavy-atom 60,
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
}
}
}