PC-Compounds ::= {
{
id {
id cid 449517
},
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
},
element {
s,
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
6,
7,
8,
9,
9,
10,
10,
11,
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,
21,
22,
22,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
31,
32,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
36,
36,
37,
38,
38,
42,
42,
42,
45,
45,
46,
46
},
aid2 {
45,
94,
46,
95,
37,
39,
40,
41,
44,
43,
47,
96,
48,
97,
47,
48,
23,
25,
59,
27,
37,
64,
28,
43,
75,
29,
39,
80,
30,
41,
81,
38,
40,
88,
42,
44,
89,
35,
90,
91,
36,
92,
93,
23,
24,
49,
50,
51,
52,
27,
53,
54,
26,
55,
56,
28,
57,
58,
60,
61,
62,
63,
40,
45,
65,
44,
46,
66,
33,
35,
67,
68,
34,
36,
69,
70,
39,
71,
72,
41,
73,
74,
47,
76,
48,
77,
38,
78,
79,
43,
82,
83,
84,
85,
86,
87
},
order {
single,
single,
single,
single,
double,
double,
double,
double,
double,
double,
single,
single,
single,
single,
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
}
},
stereo {
tetrahedral {
center 29,
above 16,
top 45,
bottom 40,
below 65,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 17,
top 46,
bottom 44,
below 66,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 20,
top 31,
bottom 47,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 21,
top 32,
bottom 48,
below 77,
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
},
conformers {
{
x {
{ 259196, 10, -4 },
{ 77331, 10, -4 },
{ 215895, 10, -4 },
{ 267856, 10, -4 },
{ 241876, 10, -4 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 120632, 10, -4 },
{ 311158, 10, -4 },
{ 25369, 10, -4 },
{ 302497, 10, -4 },
{ 3403, 10, -3 },
{ 163933, 10, -4 },
{ 207235, 10, -4 },
{ 129292, 10, -4 },
{ 259196, 10, -4 },
{ 77331, 10, -4 },
{ 233215, 10, -4 },
{ 103312, 10, -4 },
{ 293837, 10, -4 },
{ 4269, 10, -3 },
{ 181254, 10, -4 },
{ 172594, 10, -4 },
{ 189914, 10, -4 },
{ 155273, 10, -4 },
{ 146613, 10, -4 },
{ 198574, 10, -4 },
{ 137953, 10, -4 },
{ 250536, 10, -4 },
{ 85991, 10, -4 },
{ 285177, 10, -4 },
{ 5135, 10, -3 },
{ 276517, 10, -4 },
{ 6001, 10, -3 },
{ 293837, 10, -4 },
{ 4269, 10, -3 },
{ 215895, 10, -4 },
{ 224555, 10, -4 },
{ 267856, 10, -4 },
{ 241876, 10, -4 },
{ 68671, 10, -4 },
{ 111972, 10, -4 },
{ 120632, 10, -4 },
{ 94651, 10, -4 },
{ 250536, 10, -4 },
{ 85991, 10, -4 },
{ 302497, 10, -4 },
{ 3403, 10, -3 },
{ 185239, 10, -4 },
{ 177269, 10, -4 },
{ 168608, 10, -4 },
{ 176579, 10, -4 },
{ 185929, 10, -4 },
{ 193899, 10, -4 },
{ 151288, 10, -4 },
{ 159258, 10, -4 },
{ 150598, 10, -4 },
{ 142628, 10, -4 },
{ 163933, 10, -4 },
{ 20256, 10, -3 },
{ 194589, 10, -4 },
{ 133967, 10, -4 },
{ 141938, 10, -4 },
{ 207235, 10, -4 },
{ 250536, 10, -4 },
{ 85991, 10, -4 },
{ 289162, 10, -4 },
{ 281192, 10, -4 },
{ 47365, 10, -4 },
{ 55335, 10, -4 },
{ 272531, 10, -4 },
{ 280502, 10, -4 },
{ 63996, 10, -4 },
{ 56025, 10, -4 },
{ 129292, 10, -4 },
{ 299207, 10, -4 },
{ 48059, 10, -4 },
{ 22057, 10, -3 },
{ 22854, 10, -3 },
{ 259196, 10, -4 },
{ 77331, 10, -4 },
{ 115957, 10, -4 },
{ 107987, 10, -4 },
{ 248415, 10, -4 },
{ 24443, 10, -3 },
{ 88112, 10, -4 },
{ 92097, 10, -4 },
{ 233215, 10, -4 },
{ 103312, 10, -4 },
{ 299207, 10, -4 },
{ 288468, 10, -4 },
{ 3732, 10, -3 },
{ 48059, 10, -4 },
{ 259196, 10, -4 },
{ 77331, 10, -4 },
{ 316527, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 175, 10, -2 },
{ -175, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ 87, 10, -2 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ -87, 10, -2 },
{ -37, 10, -2 },
{ 37, 10, -2 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ 87, 10, -2 },
{ -56, 10, -2 },
{ 56, 10, -2 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ -87, 10, -2 },
{ 87, 10, -2 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ 18326, 10, -4 },
{ 11423, 10, -4 },
{ -18326, 10, -4 },
{ -11423, 10, -4 },
{ 87, 10, -2 },
{ -87, 10, -2 },
{ -156, 10, -2 },
{ -156, 10, -2 },
{ 156, 10, -2 },
{ 156, 10, -2 },
{ 237, 10, -2 },
{ -237, 10, -2 },
{ 6, 10, -2 },
{ -6, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
29,
30,
35,
36
},
aid2 {
16,
17,
20,
21
}
}
}
}
}
},
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 { 109, 10, 1 }
},
{
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 15
},
{
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 13
},
{
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 27
},
{
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 '00000371F07BFC006000000000000000000000000000000000000000
00000000000000000000001E04100800000828C5C004800802C002040800019018000000000000
0000008188000002401200C0201440000416008000009C17020000000000000000000000000000
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-amino-5-[[(1R)-2-[[2-[4-[3-[[2-[[(2R)-2-[[(4S)-4-am
ino-4-carboxy-butanoyl]amino]-3-sulfanyl-propanoyl]amino]acetyl]amino]propylam
ino]butylamino]-2-oxo-ethyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-
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-amino-5-[[(2R)-1-[[2-[4-[3-[[2-[[(2R)-2-[[(4S)-4-am
ino-4-carboxy-1-oxobutyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxoethyl]amino
]propylamino]butylamino]-2-oxoethyl]amino]-3-mercapto-1-oxopropan-2-yl]amino]-
5-oxopentanoic 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-amino-5-[[(2R)-1-[[2-[4-[3-[[2-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]a
mino]acetyl]amino]propylamino]butylamino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpr
opan-2-yl]amino]-5-oxopentanoic 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-amino-5-[[(2R)-1-[[2-[4-[3-[[2-[[(2R)-2-[[(4S)-4-am
ino-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]propylamin
o]butylamino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentan
oic 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-azanyl-5-[[(2R)-1-[[2-[4-[3-[2-[[(2R)-2-[[(4S)-4-az
anyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]et
hanoylamino]propylamino]butylamino]-2-oxidanylidene-ethyl]amino]-1-oxidanylide
ne-3-sulfanyl-propan-2-yl]amino]-5-oxidanylidene-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-amino-5-[[(1R)-2-[[2-[4-[3-[[2-[[(2R)-2-[[(4S)-4-am
ino-4-carboxy-butanoyl]amino]-3-mercapto-propanoyl]amino]acetyl]amino]propylam
ino]butylamino]-2-keto-ethyl]amino]-2-keto-1-(mercaptomethyl)ethyl]amino]-5-ke
to-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/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-
47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21
(38)7-5-17(29)27(45)46/h16-19,30,47-48H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,4
1)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/t16-,17-,18-,19-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "PHDOXVGRXXAYEB-VJANTYMQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -91, 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 "723.30438114"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C27H49N9O10S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "723.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C(CCNC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N)CNCCCNC(=O)CNC(=O
)C(CS)NC(=O)CCC(C(=O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C(CCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N)CNCCCNC(
=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)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 { 315, 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 "723.30438114"
}
},
count {
heavy-atom 48,
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
}
}
}