PC-Compounds ::= {
{
id {
id cid 44342165
},
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
},
element {
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,
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,
6,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
22,
22,
22,
23,
23,
23,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
31,
34,
34,
35,
35,
37,
37,
38,
38,
39,
39,
40,
40
},
aid2 {
21,
24,
32,
33,
34,
78,
36,
79,
36,
41,
80,
18,
24,
50,
21,
26,
55,
23,
66,
67,
27,
33,
68,
29,
32,
69,
35,
42,
42,
81,
82,
42,
83,
84,
18,
19,
20,
43,
21,
44,
22,
45,
46,
47,
48,
49,
51,
52,
53,
24,
25,
54,
30,
56,
57,
32,
58,
59,
28,
36,
60,
31,
61,
62,
33,
34,
63,
37,
38,
35,
64,
65,
70,
71,
72,
73,
39,
74,
40,
75,
41,
76,
41,
77
},
order {
double,
double,
double,
double,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 18,
top 20,
bottom 19,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 9,
top 17,
bottom 21,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 11,
top 24,
bottom 25,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 12,
top 28,
bottom 36,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 13,
top 34,
bottom 33,
below 63,
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
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 123923, 10, -4 },
{ 141244, 10, -4 },
{ 132583, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 106603, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 115263, 10, -4 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 132583, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 2556, 10, -3 },
{ 23291, 10, -4 },
{ 3176, 10, -3 },
{ 5135, 10, -3 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 3732, 10, -3 },
{ 49272, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 89282, 10, -4 },
{ 93957, 10, -4 },
{ 101928, 10, -4 },
{ 66592, 10, -4 },
{ 110588, 10, -4 },
{ 102617, 10, -4 },
{ 5135, 10, -3 },
{ 45981, 10, -4 },
{ 75252, 10, -4 },
{ 77331, 10, -4 },
{ 57196, 10, -4 },
{ 61181, 10, -4 },
{ 111278, 10, -4 },
{ 119248, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 57932, 10, -4 },
{ 97942, 10, -4 },
{ 23291, 10, -4 },
{ 146613, 10, -4 },
{ 141244, 10, -4 },
{ 137953, 10, -4 },
{ 127214, 10, -4 }
},
y {
{ -655, 10, -3 },
{ -1655, 10, -3 },
{ 2845, 10, -3 },
{ 3845, 10, -3 },
{ 5345, 10, -3 },
{ 7345, 10, -3 },
{ 7345, 10, -3 },
{ -7655, 10, -3 },
{ -1655, 10, -3 },
{ 845, 10, -3 },
{ -3655, 10, -3 },
{ 5345, 10, -3 },
{ 2845, 10, -3 },
{ 5845, 10, -3 },
{ 5845, 10, -3 },
{ 4345, 10, -3 },
{ -155, 10, -3 },
{ -655, 10, -3 },
{ 845, 10, -3 },
{ -655, 10, -3 },
{ -155, 10, -3 },
{ 1345, 10, -3 },
{ -3155, 10, -3 },
{ -2155, 10, -3 },
{ -3655, 10, -3 },
{ 1345, 10, -3 },
{ 5845, 10, -3 },
{ 5345, 10, -3 },
{ 3845, 10, -3 },
{ -4655, 10, -3 },
{ 5845, 10, -3 },
{ 2345, 10, -3 },
{ 4345, 10, -3 },
{ 4345, 10, -3 },
{ 5345, 10, -3 },
{ 6845, 10, -3 },
{ -5155, 10, -3 },
{ -5155, 10, -3 },
{ -6155, 10, -3 },
{ -6155, 10, -3 },
{ -6655, 10, -3 },
{ 5345, 10, -3 },
{ -775, 10, -3 },
{ -965, 10, -3 },
{ 7373, 10, -4 },
{ 14276, 10, -4 },
{ -1181, 10, -4 },
{ -965, 10, -3 },
{ -11919, 10, -4 },
{ -1965, 10, -3 },
{ 18819, 10, -4 },
{ 1655, 10, -3 },
{ 8081, 10, -4 },
{ -3775, 10, -3 },
{ 1155, 10, -3 },
{ -30724, 10, -4 },
{ -37627, 10, -4 },
{ 7624, 10, -4 },
{ 14527, 10, -4 },
{ 5225, 10, -3 },
{ 487, 10, -2 },
{ 487, 10, -2 },
{ 3535, 10, -3 },
{ 632, 10, -2 },
{ 632, 10, -2 },
{ -3345, 10, -3 },
{ -4275, 10, -3 },
{ 5655, 10, -3 },
{ 2535, 10, -3 },
{ 44527, 10, -4 },
{ 37624, 10, -4 },
{ 487, 10, -2 },
{ 487, 10, -2 },
{ -4845, 10, -3 },
{ -4845, 10, -3 },
{ -6465, 10, -3 },
{ -6465, 10, -3 },
{ 5655, 10, -3 },
{ 7965, 10, -3 },
{ -7965, 10, -3 },
{ 5535, 10, -3 },
{ 6465, 10, -3 },
{ 4035, 10, -3 },
{ 4035, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
18,
23,
27,
29,
30,
30,
37,
38,
39,
40
},
aid2 {
20,
9,
11,
12,
13,
37,
38,
39,
40,
41,
41
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 937, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 10
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 10
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 18
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07BFC000000000000000000000000000000000000003000
00000000000000010000001E00100800000D2CE19806330E82C00200A80221D23C000200012020
000888818E08880A763682913394700026F61198980798D9A08E20000000000000004000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2R)-2-amino-3-(4-hydrox
yphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]acetyl]amino]-3-hydroxy-prop
anoyl]amino]-5-guanidino-pentanoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2R)-2-amino-3-(4-hydrox
yphenyl)-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-1-oxoethyl]amino]-3-hy
droxy-1-oxopropyl]amino]-5-(diaminomethylideneamino)pentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-
2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]
amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)penta
noic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2R)-2-amino-3-(4-hydrox
yphenyl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropan
oyl]amino]-5-(diaminomethylideneamino)pentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-[[(2S)-2-[2-[[(2S,3S)-2-[[(2R)-2-azanyl-3-(4-hydrox
yphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]ethanoylamino]-3-oxidanyl-pr
opanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2R)-2-amino-3-(4-hydrox
yphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]acetyl]amino]-3-hydroxy-prop
anoyl]amino]-5-guanidino-valeric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C26H42N8O8/c1-3-14(2)21(34-22(38)17(27)11-15-6-8-
16(36)9-7-15)24(40)31-12-20(37)32-19(13-35)23(39)33-18(25(41)42)5-4-10-30-26(2
8)29/h6-9,14,17-19,21,35-36H,3-5,10-13,27H2,1-2H3,(H,31,40)(H,32,37)(H,33,39)(
H,34,38)(H,41,42)(H4,28,29,30)/t14-,17+,18-,19-,21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "MWOGMBZGFFZBMK-VPRYHYFJSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -53, 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 "594.31256033"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C26H42N8O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "594.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC(C)C(C(=O)NCC(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)
C(CC1=CC=C(C=C1)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=
C(N)N)C(=O)O)NC(=O)[C@@H](CC1=CC=C(C=C1)O)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 285, 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 "594.31256033"
}
},
count {
heavy-atom 42,
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
}
}
}