PC-Compounds ::= {
{
id {
id cid 449521
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
4,
5,
6,
7,
8,
9,
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,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
37,
37,
37,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
50,
52,
52,
53,
53,
53
},
aid2 {
26,
32,
36,
41,
108,
42,
49,
50,
51,
20,
26,
63,
21,
25,
64,
22,
36,
71,
32,
34,
80,
38,
50,
99,
42,
45,
100,
49,
114,
115,
51,
116,
117,
52,
54,
54,
118,
119,
54,
120,
121,
21,
23,
55,
56,
57,
24,
26,
58,
27,
59,
60,
29,
30,
61,
28,
32,
62,
33,
65,
66,
31,
67,
68,
35,
69,
70,
72,
73,
74,
37,
75,
76,
40,
77,
78,
39,
42,
79,
81,
82,
83,
38,
43,
84,
85,
41,
86,
44,
87,
88,
89,
90,
91,
47,
92,
93,
94,
95,
49,
96,
97,
46,
51,
98,
48,
101,
102,
103,
104,
105,
52,
106,
107,
53,
109,
110,
111,
112,
113
},
order {
double,
double,
double,
single,
single,
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,
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
}
},
stereo {
tetrahedral {
center 20,
above 9,
top 23,
bottom 21,
below 55,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 11,
top 24,
bottom 26,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 22,
top 30,
bottom 29,
below 61,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 10,
top 28,
bottom 32,
below 62,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 12,
top 39,
bottom 42,
below 79,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 13,
top 41,
bottom 36,
below 86,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 4,
top 38,
bottom 47,
below 92,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 14,
top 46,
bottom 51,
below 98,
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,
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
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 132583, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 158564, 10, -4 },
{ 149904, 10, -4 },
{ 2866, 10, -3 },
{ 184545, 10, -4 },
{ 89282, 10, -4 },
{ 115263, 10, -4 },
{ 63301, 10, -4 },
{ 141244, 10, -4 },
{ 3732, 10, -3 },
{ 167224, 10, -4 },
{ 167224, 10, -4 },
{ 193205, 10, -4 },
{ 193205, 10, -4 },
{ 201865, 10, -4 },
{ 184545, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 123923, 10, -4 },
{ 80622, 10, -4 },
{ 106603, 10, -4 },
{ 123923, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 132583, 10, -4 },
{ 132583, 10, -4 },
{ 106603, 10, -4 },
{ 149904, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 132583, 10, -4 },
{ 45981, 10, -4 },
{ 149904, 10, -4 },
{ 115263, 10, -4 },
{ 45981, 10, -4 },
{ 158564, 10, -4 },
{ 141244, 10, -4 },
{ 158564, 10, -4 },
{ 175885, 10, -4 },
{ 175885, 10, -4 },
{ 54641, 10, -4 },
{ 184545, 10, -4 },
{ 158564, 10, -4 },
{ 2866, 10, -3 },
{ 184545, 10, -4 },
{ 184545, 10, -4 },
{ 2, 10, 0 },
{ 193205, 10, -4 },
{ 92573, 10, -4 },
{ 102617, 10, -4 },
{ 110588, 10, -4 },
{ 66592, 10, -4 },
{ 95822, 10, -4 },
{ 91836, 10, -4 },
{ 77331, 10, -4 },
{ 118554, 10, -4 },
{ 89282, 10, -4 },
{ 115263, 10, -4 },
{ 108723, 10, -4 },
{ 112708, 10, -4 },
{ 117817, 10, -4 },
{ 121803, 10, -4 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 63301, 10, -4 },
{ 77522, 10, -4 },
{ 85991, 10, -4 },
{ 83722, 10, -4 },
{ 138689, 10, -4 },
{ 134704, 10, -4 },
{ 104482, 10, -4 },
{ 100497, 10, -4 },
{ 149904, 10, -4 },
{ 141244, 10, -4 },
{ 57101, 10, -4 },
{ 63301, 10, -4 },
{ 69501, 10, -4 },
{ 126477, 10, -4 },
{ 130463, 10, -4 },
{ 45981, 10, -4 },
{ 147783, 10, -4 },
{ 143798, 10, -4 },
{ 118363, 10, -4 },
{ 120632, 10, -4 },
{ 112163, 10, -4 },
{ 45981, 10, -4 },
{ 138144, 10, -4 },
{ 146613, 10, -4 },
{ 144344, 10, -4 },
{ 160685, 10, -4 },
{ 16467, 10, -3 },
{ 175885, 10, -4 },
{ 3732, 10, -3 },
{ 167224, 10, -4 },
{ 169779, 10, -4 },
{ 173764, 10, -4 },
{ 57741, 10, -4 },
{ 6001, 10, -3 },
{ 51541, 10, -4 },
{ 190651, 10, -4 },
{ 186665, 10, -4 },
{ 3732, 10, -3 },
{ 178439, 10, -4 },
{ 182424, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 167224, 10, -4 },
{ 172594, 10, -4 },
{ 198574, 10, -4 },
{ 193205, 10, -4 },
{ 201865, 10, -4 },
{ 207235, 10, -4 },
{ 184545, 10, -4 },
{ 179175, 10, -4 }
},
y {
{ 2, 10, 0 },
{ 2, 10, 0 },
{ -5, 10, -1 },
{ 25, 10, -1 },
{ -5, 10, -1 },
{ 4, 10, 0 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ 4, 10, 0 },
{ 5, 10, -1 },
{ -25, 10, -1 },
{ -4, 10, 0 },
{ -4, 10, 0 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ 2, 10, 0 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ 25, 10, -1 },
{ -5, 10, -1 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ 1, 10, 0 },
{ 35, 10, -1 },
{ 1, 10, 0 },
{ -2, 10, 0 },
{ 5, 10, -1 },
{ -2, 10, 0 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ 2, 10, 0 },
{ 5, 10, -1 },
{ -25, 10, -1 },
{ 25, 10, -1 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ 25, 10, -1 },
{ -1, 10, 0 },
{ 35, 10, -1 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ -2, 10, 0 },
{ 5, 10, -1 },
{ -35, 10, -1 },
{ 131, 10, -2 },
{ 251, 10, -4 },
{ 251, 10, -4 },
{ 19, 10, -2 },
{ 25826, 10, -4 },
{ 18923, 10, -4 },
{ -19, 10, -2 },
{ 19, 10, -2 },
{ -12, 10, -2 },
{ 162, 10, -2 },
{ 19174, 10, -4 },
{ 26077, 10, -4 },
{ -3923, 10, -4 },
{ -10826, 10, -4 },
{ -4174, 10, -4 },
{ -11077, 10, -4 },
{ 162, 10, -2 },
{ -15369, 10, -4 },
{ -131, 10, -2 },
{ -4631, 10, -4 },
{ -11077, 10, -4 },
{ -4174, 10, -4 },
{ 40826, 10, -4 },
{ 33923, 10, -4 },
{ 38, 10, -2 },
{ -12, 10, -2 },
{ -2, 10, 0 },
{ -262, 10, -2 },
{ -2, 10, 0 },
{ -18923, 10, -4 },
{ -25826, 10, -4 },
{ 38, 10, -2 },
{ 25826, 10, -4 },
{ 18923, 10, -4 },
{ 34631, 10, -4 },
{ 431, 10, -2 },
{ 45369, 10, -4 },
{ 262, 10, -2 },
{ -30369, 10, -4 },
{ -281, 10, -2 },
{ -19631, 10, -4 },
{ 19174, 10, -4 },
{ 26077, 10, -4 },
{ 112, 10, -2 },
{ -12, 10, -2 },
{ 162, 10, -2 },
{ -3923, 10, -4 },
{ -10826, 10, -4 },
{ 19631, 10, -4 },
{ 281, 10, -2 },
{ 30369, 10, -4 },
{ -11077, 10, -4 },
{ -4174, 10, -4 },
{ 312, 10, -2 },
{ -18923, 10, -4 },
{ -25826, 10, -4 },
{ 10369, 10, -4 },
{ 19, 10, -2 },
{ -369, 10, -4 },
{ 462, 10, -2 },
{ 369, 10, -2 },
{ 81, 10, -2 },
{ -12, 10, -2 },
{ -462, 10, -2 },
{ -369, 10, -2 },
{ -462, 10, -2 },
{ -369, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
20,
22,
24,
25,
34,
38,
41,
45
},
aid2 {
9,
11,
30,
10,
12,
13,
4,
14
}
}
}
}
}
},
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 { 125, 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 10
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 11
},
{
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 '00000371F07FFC000000000000000000000000000000000000000000
00000000000000000000001E00100800000D3CE18006030002C002002800011034000000010000
000000818800000250160080201440000236009000011C0B000A00000000000000000000000000
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)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-acetamido
-3-hydroxy-butanoyl]amino]-3-methyl-pentanoyl]amino]hexyl]amino]hexanoyl]amino
]-N-[(1S)-1-carbamoyl-4-guanidino-butyl]pentanediamide"
},
{
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)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-acetamido
-3-hydroxy-1-oxobutyl]amino]-3-methyl-1-oxopentyl]amino]hexyl]amino]-1-oxohexy
l]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentaned
iamide"
},
{
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)-2-[[(2S)-2-[[(2S)-2-[[(2S
,3S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-m
ethylpentanoyl]amino]hexyl]amino]hexanoyl]amino]-N-[(2S)-1-amino
-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide"
},
{
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)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-acetamido
-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]hexyl]amino]hexanoyl]amino]-
N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide"
},
{
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)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-acetamido
-3-oxidanyl-butanoyl]amino]-3-methyl-pentanoyl]amino]hexyl]amino]hexanoyl]amin
o]-N-[(2S)-1-azanyl-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-y
l]pentanediamide"
},
{
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)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-acetamido
-3-hydroxy-butanoyl]amino]-3-methyl-pentanoyl]amino]hexyl]amino]hexanoyl]amino
]-N-[(1S)-1-carbamoyl-4-guanidino-butyl]glutaramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C35H67N11O8/c1-7-10-13-23(43-33(53)28(20(4)9-3)46
-34(54)29(21(5)47)42-22(6)48)19-41-25(14-11-8-2)31(51)45-26(16-17-27(36)49)32(
52)44-24(30(37)50)15-12-18-40-35(38)39/h20-21,23-26,28-29,41,47H,7-19H2,1-6H3,
(H2,36,49)(H2,37,50)(H,42,48)(H,43,53)(H,44,52)(H,45,51)(H,46,54)(H4,38,39,40)
/t20-,21+,23-,24-,25-,26-,28-,29-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MQPXOVRKKPPKFZ-QYKDHROSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -9, 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 "769.51740814"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C35H67N11O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "770.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCC(CNC(CCCC)C(=O)NC(CCC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)N)
NC(=O)C(C(C)CC)NC(=O)C(C(C)O)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 "CCCC[C@@H](CN[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H
](CCCN=C(N)N)C(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)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 { 328, 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 "769.51740814"
}
},
count {
heavy-atom 54,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 576
}
}
}