PC-Compounds ::= {
{
id {
id cid 37817
},
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
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,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
31,
32,
32,
32,
33,
33,
34,
34,
34,
35,
35,
37,
37,
38,
38,
41,
41,
42,
42,
43
},
aid2 {
21,
22,
30,
31,
36,
79,
36,
17,
22,
47,
21,
25,
57,
19,
30,
62,
30,
32,
71,
29,
39,
33,
40,
39,
80,
81,
39,
82,
83,
40,
84,
85,
40,
86,
87,
18,
21,
44,
23,
24,
45,
20,
22,
46,
26,
48,
49,
50,
51,
52,
53,
54,
55,
27,
31,
56,
29,
58,
59,
28,
60,
61,
33,
63,
64,
65,
66,
67,
34,
36,
68,
69,
70,
35,
72,
73,
37,
38,
41,
74,
42,
75,
43,
76,
43,
77,
78
},
order {
double,
double,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 7,
top 18,
bottom 21,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 9,
top 20,
bottom 22,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 8,
top 27,
bottom 31,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 10,
top 34,
bottom 36,
below 68,
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 {
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 132583, 10, -4 },
{ 123923, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 106603, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 97942, 10, -4 },
{ 123923, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 68671, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 68671, 10, -4 },
{ 59316, 10, -4 },
{ 67287, 10, -4 },
{ 60841, 10, -4 },
{ 54641, 10, -4 },
{ 48441, 10, -4 },
{ 42881, 10, -4 },
{ 40611, 10, -4 },
{ 49081, 10, -4 },
{ 80622, 10, -4 },
{ 66592, 10, -4 },
{ 75947, 10, -4 },
{ 67976, 10, -4 },
{ 85297, 10, -4 },
{ 93267, 10, -4 },
{ 40611, 10, -4 },
{ 101928, 10, -4 },
{ 93957, 10, -4 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 75252, 10, -4 },
{ 4269, 10, -3 },
{ 102617, 10, -4 },
{ 110588, 10, -4 },
{ 31951, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 6001, 10, -3 },
{ 111972, 10, -4 },
{ 106603, 10, -4 },
{ 103312, 10, -4 },
{ 92573, 10, -4 },
{ 137953, 10, -4 },
{ 132583, 10, -4 },
{ 129292, 10, -4 },
{ 118554, 10, -4 }
},
y {
{ 275, 10, -2 },
{ 175, 10, -2 },
{ -175, 10, -2 },
{ 625, 10, -2 },
{ -275, 10, -2 },
{ -425, 10, -2 },
{ 175, 10, -2 },
{ 425, 10, -2 },
{ -25, 10, -2 },
{ -175, 10, -2 },
{ 25, 10, -2 },
{ 475, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ 475, 10, -2 },
{ 325, 10, -2 },
{ 275, 10, -2 },
{ 325, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 325, 10, -2 },
{ 125, 10, -2 },
{ 425, 10, -2 },
{ 275, 10, -2 },
{ 475, 10, -2 },
{ 25, 10, -2 },
{ 425, 10, -2 },
{ 475, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ 575, 10, -2 },
{ -275, 10, -2 },
{ 425, 10, -2 },
{ -325, 10, -2 },
{ -425, 10, -2 },
{ -325, 10, -2 },
{ -475, 10, -2 },
{ -475, 10, -2 },
{ -25, 10, -2 },
{ 425, 10, -2 },
{ -575, 10, -2 },
{ -575, 10, -2 },
{ -625, 10, -2 },
{ 244, 10, -2 },
{ 263, 10, -2 },
{ -37, 10, -2 },
{ 144, 10, -2 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ 425, 10, -2 },
{ 487, 10, -2 },
{ 425, 10, -2 },
{ 32869, 10, -4 },
{ 244, 10, -2 },
{ 22131, 10, -4 },
{ 413, 10, -2 },
{ 456, 10, -2 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ 3775, 10, -3 },
{ 3775, 10, -3 },
{ 6, 10, -2 },
{ 5225, 10, -3 },
{ 5225, 10, -3 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ 606, 10, -2 },
{ -244, 10, -2 },
{ 3775, 10, -3 },
{ 3775, 10, -3 },
{ -144, 10, -2 },
{ -26674, 10, -4 },
{ -33577, 10, -4 },
{ -444, 10, -2 },
{ -444, 10, -2 },
{ -606, 10, -2 },
{ -606, 10, -2 },
{ -687, 10, -2 },
{ -306, 10, -2 },
{ -6, 10, -2 },
{ 87, 10, -2 },
{ -156, 10, -2 },
{ -156, 10, -2 },
{ 444, 10, -2 },
{ 537, 10, -2 },
{ 294, 10, -2 },
{ 294, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
19,
25,
32,
35,
35,
37,
38,
41,
42
},
aid2 {
7,
9,
8,
10,
37,
38,
41,
42,
43,
43
}
}
}
}
}
},
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 { 975, 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 8
},
{
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 9
},
{
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 19
},
{
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 '00000371F07BF8000000000000000000000000000000000000003000
00000000000000010000001E00100800000D28E19806330882C00200A80229D2BC000200012000
000888818800888A60328091319460002C960298880798C9A08E00000000000000000000000000
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-[[(1S)-1-[[(1S)-1-[[(1S)-1-formyl-4-guanidino-butyl
]carbamoyl]-2-methyl-propyl]carbamoyl]-4-guanidino-butyl]carbamoylamino]-3-phe
nyl-propanoic 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)-2-[[[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(
2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-
yl]amino]-1-oxopentan-2-yl]amino]-oxomethyl]amino]-3-phenylpropanoic 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)-2-[[(2S)-5-(diaminomethylideneamino)-1-
[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]ami
no]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylp
ropanoic 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)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S
)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl
]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic 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)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S)-1-[
[(2S)-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]amino]-3-met
hyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamoylami
no]-3-phenyl-propanoic 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)-2-[[(1S)-1-[[(1S)-1-[[(1S)-1-formyl-4-guanidino-butyl
]carbamoyl]-2-methyl-propyl]carbamoyl]-4-guanidino-butyl]carbamoylamino]-3-phe
nyl-propionic 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/C27H44N10O6/c1-16(2)21(23(40)34-18(15-38)10-6-12-
32-25(28)29)37-22(39)19(11-7-13-33-26(30)31)35-27(43)36-20(24(41)42)14-17-8-4-
3-5-9-17/h3-5,8-9,15-16,18-21H,6-7,10-14H2,1-2H3,(H,34,40)(H,37,39)(H,41,42)(H
4,28,29,32)(H4,30,31,33)(H2,35,36,43)/t18-,19-,20-,21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SDNYTAYICBFYFH-TUFLPTIASA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -27, 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 "604.34452916"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H44N10O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "604.7"
},
{
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(C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C(CCCN=C(N)N)NC(=O)NC(
CC1=CC=CC=C1)C(=O)O"
},
{
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)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C=O)NC(=O)[C@H](CCCN=C
(N)N)NC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)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 { 283, 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 "604.34452916"
}
},
count {
heavy-atom 43,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}