PC-Compounds ::= {
{
id {
id cid 71305064
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
17,
17,
17,
18,
18,
19,
19,
19,
20,
21,
21,
22,
22,
23,
24,
24,
24
},
aid2 {
13,
38,
15,
16,
18,
45,
22,
48,
20,
23,
12,
16,
28,
15,
19,
32,
14,
20,
36,
21,
46,
47,
13,
15,
25,
17,
26,
16,
18,
27,
29,
30,
31,
33,
34,
22,
23,
35,
21,
24,
37,
39,
40,
41,
42,
43,
44
},
order {
single,
single,
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
}
},
stereo {
tetrahedral {
center 12,
above 8,
top 13,
bottom 15,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 12,
bottom 17,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 10,
top 18,
bottom 16,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 9,
top 22,
bottom 23,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 11,
top 24,
bottom 20,
below 37,
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
},
conformers {
{
x {
{ 77331, 10, -4 },
{ 94651, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 120632, 10, -4 },
{ 4269, 10, -3 },
{ 129292, 10, -4 },
{ 77331, 10, -4 },
{ 103312, 10, -4 },
{ 5135, 10, -3 },
{ 25369, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 94651, 10, -4 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 6001, 10, -3 },
{ 111972, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 111972, 10, -4 },
{ 120632, 10, -4 },
{ 3403, 10, -3 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 54641, 10, -4 },
{ 77331, 10, -4 },
{ 91551, 10, -4 },
{ 100021, 10, -4 },
{ 97751, 10, -4 },
{ 103312, 10, -4 },
{ 66116, 10, -4 },
{ 62131, 10, -4 },
{ 106603, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 77331, 10, -4 },
{ 109851, 10, -4 },
{ 105866, 10, -4 },
{ 120632, 10, -4 },
{ 2783, 10, -3 },
{ 3403, 10, -3 },
{ 4023, 10, -3 },
{ 5135, 10, -3 },
{ 2, 10, 0 },
{ 25369, 10, -4 },
{ 120632, 10, -4 }
},
y {
{ -175, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ 175, 10, -2 },
{ 175, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -175, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ 37, 10, -2 },
{ -187, 10, -2 },
{ 56, 10, -2 },
{ 87, 10, -2 },
{ -22869, 10, -4 },
{ -206, 10, -2 },
{ -12131, 10, -4 },
{ -87, 10, -2 },
{ 11423, 10, -4 },
{ 18326, 10, -4 },
{ 56, 10, -2 },
{ -87, 10, -2 },
{ 37, 10, -2 },
{ -237, 10, -2 },
{ 18326, 10, -4 },
{ 11423, 10, -4 },
{ -87, 10, -2 },
{ -125, 10, -2 },
{ -187, 10, -2 },
{ -125, 10, -2 },
{ 237, 10, -2 },
{ -6, 10, -2 },
{ 87, 10, -2 },
{ 237, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
12,
13,
14,
19,
21
},
aid2 {
8,
1,
10,
9,
11
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 46, 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 8
},
{
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 7
},
{
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 10
},
{
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 '00000371E073B8000000000000000000000000000000000000000000
00000000000000000000001E0010080000083CE18006020002C002000800091090000000000000
000000818800000250140080201440000236009000000000000000000000000000000000000000
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,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydrox
y-propanoyl]amino]-N-[(1S)-1-formyl-2-hydroxy-ethyl]-3-hydroxy-butanamide"
},
{
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,3R)-2-[[(2S)-2-[[(2S)-2-amino-1-oxopropyl]amino]-3-hyd
roxy-1-oxopropyl]amino]-3-hydroxy-N-[(2S)-1-hydroxy-3-oxopropan-2-yl]butanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3R)-2-[[(2S)-2-[[(2S)-2-am
inopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxy-N-[(2S)-
1-hydroxy-3-oxopropan-2-yl]butanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydrox
ypropanoyl]amino]-3-hydroxy-N-[(2S)-1-hydroxy-3-oxopropan-2-yl]butanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3R)-2-[[(2S)-2-[[(2S)-2-azanylpropanoyl]amino]-3-oxida
nyl-propanoyl]amino]-3-oxidanyl-N-[(2S)-1-oxidanyl-3-oxidanylidene-propan-2-yl
]butanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydrox
y-propanoyl]amino]-N-[(1S)-1-formyl-2-hydroxy-ethyl]-3-hydroxy-butyramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C13H24N4O7/c1-6(14)11(22)16-9(5-20)12(23)17-10(7(
2)21)13(24)15-8(3-18)4-19/h3,6-10,19-21H,4-5,14H2,1-2H3,(H,15,24)(H,16,22)(H,1
7,23)/t6-,7+,8+,9-,10-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "AKKWBNNCCVKZTP-MBXMOIHESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -43, 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 "348.16449912"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C13H24N4O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "348.35"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C(C(=O)NC(CO)C=O)NC(=O)C(CO)NC(=O)C(C)N)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@H]([C@@H](C(=O)N[C@@H](CO)C=O)NC(=O)[C@H](CO)NC(=O)[C@
H](C)N)O"
},
{
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 { 191, 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 "348.16449912"
}
},
count {
heavy-atom 24,
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
}
}
}