PC-Compounds ::= {
{
id {
id cid 439221
},
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
},
element {
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,
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,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
19,
19,
19,
21,
21,
21,
22,
22,
22,
23,
23,
23,
23,
24,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
30,
30,
31,
31,
31,
32,
32,
32,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
39,
39,
39
},
aid2 {
18,
20,
25,
29,
33,
38,
13,
15,
18,
17,
25,
49,
20,
34,
58,
24,
33,
64,
29,
30,
71,
27,
38,
78,
14,
20,
40,
16,
41,
42,
16,
43,
44,
45,
46,
18,
19,
47,
21,
22,
48,
52,
53,
54,
55,
56,
57,
24,
26,
32,
50,
29,
51,
30,
35,
59,
60,
28,
33,
61,
31,
62,
63,
65,
66,
36,
37,
67,
68,
69,
70,
72,
73,
74,
75,
76,
77,
79,
80,
81,
82,
83,
84,
39,
85,
86,
87
},
order {
double,
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
}
},
stereo {
tetrahedral {
center 13,
above 7,
top 14,
bottom 20,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 8,
top 19,
bottom 18,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 24,
top 32,
bottom 26,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 10,
top 23,
bottom 29,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 12,
top 28,
bottom 33,
below 61,
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
},
conformers {
{
x {
{ 97942, 10, -4 },
{ 108962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 114314, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 97372, 10, -4 },
{ 94282, 10, -4 },
{ 81192, 10, -4 },
{ 84282, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 106883, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 123825, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 98342, 10, -4 },
{ 100347, 10, -4 },
{ 93634, 10, -4 },
{ 75528, 10, -4 },
{ 78092, 10, -4 },
{ 8493, 10, -3 },
{ 78218, 10, -4 },
{ 75252, 10, -4 },
{ 66592, 10, -4 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 60201, 10, -4 },
{ 57932, 10, -4 },
{ 66401, 10, -4 },
{ 78162, 10, -4 },
{ 71962, 10, -4 },
{ 65762, 10, -4 },
{ 113025, 10, -4 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 45981, 10, -4 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 6001, 10, -3 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 54641, 10, -4 },
{ 52181, 10, -4 },
{ 45981, 10, -4 },
{ 39781, 10, -4 },
{ 57932, 10, -4 },
{ 121909, 10, -4 },
{ 129721, 10, -4 },
{ 125741, 10, -4 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 3732, 10, -3 },
{ 60201, 10, -4 },
{ 68671, 10, -4 },
{ 66401, 10, -4 },
{ 42881, 10, -4 },
{ 40611, 10, -4 },
{ 49081, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ 29728, 10, -4 },
{ 37734, 10, -4 },
{ 19728, 10, -4 },
{ -15272, 10, -4 },
{ -25272, 10, -4 },
{ -30272, 10, -4 },
{ 44728, 10, -4 },
{ 19728, 10, -4 },
{ 54207, 10, -4 },
{ -25272, 10, -4 },
{ -272, 10, -4 },
{ -45272, 10, -4 },
{ 50606, 10, -4 },
{ 60117, 10, -4 },
{ 50606, 10, -4 },
{ 60117, 10, -4 },
{ 29728, 10, -4 },
{ 34728, 10, -4 },
{ 34728, 10, -4 },
{ 47516, 10, -4 },
{ 29728, 10, -4 },
{ 44728, 10, -4 },
{ -10272, 10, -4 },
{ -15272, 10, -4 },
{ 14728, 10, -4 },
{ -15272, 10, -4 },
{ -40272, 10, -4 },
{ -45272, 10, -4 },
{ -10272, 10, -4 },
{ 4728, 10, -4 },
{ -55272, 10, -4 },
{ -272, 10, -4 },
{ -30272, 10, -4 },
{ 51117, 10, -4 },
{ -10272, 10, -4 },
{ -60272, 10, -4 },
{ -60272, 10, -4 },
{ -40272, 10, -4 },
{ -45272, 10, -4 },
{ 44482, 10, -4 },
{ 61406, 10, -4 },
{ 66283, 10, -4 },
{ 53128, 10, -4 },
{ 45237, 10, -4 },
{ 66283, 10, -4 },
{ 61406, 10, -4 },
{ 26628, 10, -4 },
{ 37828, 10, -4 },
{ 16628, 10, -4 },
{ -7172, 10, -4 },
{ -18372, 10, -4 },
{ 35098, 10, -4 },
{ 26628, 10, -4 },
{ 24359, 10, -4 },
{ 44728, 10, -4 },
{ 50928, 10, -4 },
{ 44728, 10, -4 },
{ 60272, 10, -4 },
{ -20021, 10, -4 },
{ -20021, 10, -4 },
{ -46472, 10, -4 },
{ -46348, 10, -4 },
{ -39446, 10, -4 },
{ -28372, 10, -4 },
{ -1098, 10, -4 },
{ 5805, 10, -4 },
{ -61472, 10, -4 },
{ -272, 10, -4 },
{ 5928, 10, -4 },
{ -272, 10, -4 },
{ 2828, 10, -4 },
{ 4522, 10, -3 },
{ 49201, 10, -4 },
{ 57014, 10, -4 },
{ -4902, 10, -4 },
{ -7172, 10, -4 },
{ -15641, 10, -4 },
{ -51472, 10, -4 },
{ -65641, 10, -4 },
{ -63372, 10, -4 },
{ -54902, 10, -4 },
{ -54902, 10, -4 },
{ -63372, 10, -4 },
{ -65641, 10, -4 },
{ -39902, 10, -4 },
{ -48372, 10, -4 },
{ -50641, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down
},
aid1 {
13,
17,
23,
24,
27
},
aid2 {
20,
8,
32,
10,
12
}
}
}
}
}
},
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 { 892, 10, 0 }
},
{
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 6
},
{
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 5
},
{
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 14
},
{
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 '00000371F07BB8000000000000000000000000000001600000000000
00000000000000000000001E00100000000D28C18004020003C000000800011010000000000000
000000818800000040120080201400000016008000001801000E00000000000000000000000000
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)-1-[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-acetamido-4-methyl
-pentanoyl]amino]-3-methyl-pentanoyl]amino]acetyl]amino]-3-methyl-butanoyl]-N-
methyl-pyrrolidine-2-carboxamide"
},
{
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)-1-[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-acetamido-4-methyl
-1-oxopentyl]amino]-3-methyl-1-oxopentyl]amino]-1-oxoethyl]amino]-3-methyl-1-o
xobutyl]-N-methyl-2-pyrrolidinecarboxamide"
},
{
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)-1-[(2S)-2-[[2-[[(2S,3S)-2
-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]ac
etyl]amino]-3-methylbutanoyl]-N-methylpyrrolidine-2-carboxamide"
},
{
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)-1-[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-acetamido-4-methyl
pentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]-N-met
hylpyrrolidine-2-carboxamide"
},
{
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)-1-[(2S)-2-[2-[[(2S,3S)-2-[[(2S)-2-acetamido-4-methyl-
pentanoyl]amino]-3-methyl-pentanoyl]amino]ethanoylamino]-3-methyl-butanoyl]-N-
methyl-pyrrolidine-2-carboxamide"
},
{
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)-1-[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-acetamido-4-methyl
-pentanoyl]amino]-3-methyl-pentanoyl]amino]acetyl]amino]-3-methyl-butanoyl]-N-
methyl-pyrrolidine-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C27H48N6O6/c1-9-17(6)23(32-24(36)19(13-15(2)3)30-
18(7)34)26(38)29-14-21(35)31-22(16(4)5)27(39)33-12-10-11-20(33)25(37)28-8/h15-
17,19-20,22-23H,9-14H2,1-8H3,(H,28,37)(H,29,38)(H,30,34)(H,31,35)(H,32,36)/t17
-,19-,20-,22-,23-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DPUYCSDGMSDKKV-MKBYFEBXSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 1, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "552.36353327"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H48N6O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "552.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(C)C(C(=O)NCC(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC)NC(=O)C(C
C(C)C)NC(=O)C"
},
{
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@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]
1C(=O)NC)NC(=O)[C@H](CC(C)C)NC(=O)C"
},
{
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 { 166, 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 "552.36353327"
}
},
count {
heavy-atom 39,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}