PC-Compounds ::= {
{
id {
id cid 16760412
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
24,
24,
24,
25,
25,
25,
26,
26,
26,
28,
28,
29,
29,
29,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
39,
39,
39
},
aid2 {
12,
13,
15,
23,
28,
86,
27,
30,
38,
14,
23,
49,
19,
30,
61,
21,
27,
62,
22,
37,
38,
13,
15,
17,
40,
41,
15,
16,
42,
18,
43,
44,
45,
46,
47,
25,
26,
48,
20,
27,
50,
29,
32,
51,
23,
28,
52,
24,
30,
53,
31,
33,
54,
55,
56,
57,
58,
59,
60,
35,
63,
34,
64,
65,
36,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
39,
87,
88,
89
},
order {
single,
single,
double,
double,
single,
single,
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,
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 12,
above 1,
top 15,
bottom 13,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 8,
top 15,
bottom 16,
below 42,
parity any,
type tetrahedral
},
tetrahedral {
center 19,
above 9,
top 20,
bottom 27,
below 50,
parity any,
type tetrahedral
},
tetrahedral {
center 20,
above 19,
top 32,
bottom 29,
below 51,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 10,
top 23,
bottom 28,
below 52,
parity any,
type tetrahedral
},
tetrahedral {
center 22,
above 11,
top 24,
bottom 30,
below 53,
parity any,
type tetrahedral
},
tetrahedral {
center 24,
above 22,
top 33,
bottom 31,
below 54,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 4,
top 21,
bottom 35,
below 63,
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
},
conformers {
{
x {
{ 2134, 10, -3 },
{ 3, 10, 0 },
{ 35, 10, -1 },
{ 65, 10, -1 },
{ 6, 10, 0 },
{ 35, 10, -1 },
{ 6, 10, 0 },
{ 5, 10, 0 },
{ 5, 10, 0 },
{ 45, 10, -1 },
{ 45, 10, -1 },
{ 3, 10, 0 },
{ 2134, 10, -3 },
{ 45, 10, -1 },
{ 35, 10, -1 },
{ 5, 10, 0 },
{ 35, 10, -1 },
{ 6, 10, 0 },
{ 45, 10, -1 },
{ 35, 10, -1 },
{ 5, 10, 0 },
{ 5, 10, 0 },
{ 45, 10, -1 },
{ 6, 10, 0 },
{ 65, 10, -1 },
{ 65, 10, -1 },
{ 5, 10, 0 },
{ 6, 10, 0 },
{ 3, 10, 0 },
{ 45, 10, -1 },
{ 65, 10, -1 },
{ 3, 10, 0 },
{ 65, 10, -1 },
{ 2, 10, 0 },
{ 65, 10, -1 },
{ 75, 10, -1 },
{ 35, 10, -1 },
{ 5, 10, 0 },
{ 45, 10, -1 },
{ 2346, 10, -3 },
{ 15234, 10, -4 },
{ 512, 10, -2 },
{ 44174, 10, -4 },
{ 51077, 10, -4 },
{ 29631, 10, -4 },
{ 381, 10, -2 },
{ 40369, 10, -4 },
{ 569, 10, -2 },
{ 562, 10, -2 },
{ 419, 10, -2 },
{ 381, 10, -2 },
{ 531, 10, -2 },
{ 438, 10, -2 },
{ 662, 10, -2 },
{ 59631, 10, -4 },
{ 681, 10, -2 },
{ 70369, 10, -4 },
{ 70369, 10, -4 },
{ 681, 10, -2 },
{ 59631, 10, -4 },
{ 562, 10, -2 },
{ 388, 10, -2 },
{ 569, 10, -2 },
{ 35826, 10, -4 },
{ 28923, 10, -4 },
{ 66077, 10, -4 },
{ 59174, 10, -4 },
{ 24631, 10, -4 },
{ 269, 10, -2 },
{ 35369, 10, -4 },
{ 59631, 10, -4 },
{ 681, 10, -2 },
{ 70369, 10, -4 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 59631, 10, -4 },
{ 681, 10, -2 },
{ 70369, 10, -4 },
{ 75, 10, -1 },
{ 812, 10, -2 },
{ 75, 10, -1 },
{ 35, 10, -1 },
{ 288, 10, -2 },
{ 35, 10, -1 },
{ 712, 10, -2 },
{ 50369, 10, -4 },
{ 419, 10, -2 },
{ 39631, 10, -4 }
},
y {
{ -56962, 10, -4 },
{ -34641, 10, -4 },
{ -25981, 10, -4 },
{ -866, 10, -3 },
{ 0, 10, 0 },
{ 25981, 10, -4 },
{ 51962, 10, -4 },
{ -34641, 10, -4 },
{ 1732, 10, -3 },
{ -866, 10, -3 },
{ 43301, 10, -4 },
{ -51962, 10, -4 },
{ -46962, 10, -4 },
{ -43301, 10, -4 },
{ -43301, 10, -4 },
{ -51962, 10, -4 },
{ -60622, 10, -4 },
{ -51962, 10, -4 },
{ 866, 10, -3 },
{ 866, 10, -3 },
{ -1732, 10, -3 },
{ 34641, 10, -4 },
{ -25981, 10, -4 },
{ 34641, 10, -4 },
{ -60622, 10, -4 },
{ -43301, 10, -4 },
{ 0, 10, 0 },
{ -1732, 10, -3 },
{ 1732, 10, -3 },
{ 25981, 10, -4 },
{ 43301, 10, -4 },
{ -0, 10, 0 },
{ 25981, 10, -4 },
{ 1732, 10, -3 },
{ -25981, 10, -4 },
{ 43301, 10, -4 },
{ 43301, 10, -4 },
{ 51962, 10, -4 },
{ 60622, 10, -4 },
{ -41135, 10, -4 },
{ -45885, 10, -4 },
{ -43301, 10, -4 },
{ -54082, 10, -4 },
{ -58067, 10, -4 },
{ -63722, 10, -4 },
{ -65991, 10, -4 },
{ -57522, 10, -4 },
{ -46592, 10, -4 },
{ -34641, 10, -4 },
{ 1403, 10, -3 },
{ 3291, 10, -4 },
{ -2269, 10, -3 },
{ 34641, 10, -4 },
{ 34641, 10, -4 },
{ -63722, 10, -4 },
{ -65991, 10, -4 },
{ -57522, 10, -4 },
{ -46401, 10, -4 },
{ -37932, 10, -4 },
{ -40201, 10, -4 },
{ 1732, 10, -3 },
{ -866, 10, -3 },
{ -11951, 10, -4 },
{ 19441, 10, -4 },
{ 23426, 10, -4 },
{ 49407, 10, -4 },
{ 45422, 10, -4 },
{ 31, 10, -2 },
{ -5369, 10, -4 },
{ -31, 10, -2 },
{ 22881, 10, -4 },
{ 20611, 10, -4 },
{ 29081, 10, -4 },
{ 23521, 10, -4 },
{ 1732, 10, -3 },
{ 1112, 10, -3 },
{ -29081, 10, -4 },
{ -3135, 10, -3 },
{ -22881, 10, -4 },
{ 37101, 10, -4 },
{ 43301, 10, -4 },
{ 49501, 10, -4 },
{ 49501, 10, -4 },
{ 43301, 10, -4 },
{ 37101, 10, -4 },
{ -866, 10, -3 },
{ 63722, 10, -4 },
{ 65991, 10, -4 },
{ 57522, 10, -4 }
},
style {
annotation {
wedge-up,
wavy,
wavy,
wedge-up,
wavy,
wavy,
wedge-down,
wedge-down
},
aid1 {
12,
14,
19,
20,
21,
22,
24,
28
},
aid2 {
17,
16,
27,
32,
23,
30,
33,
4
}
}
}
}
}
},
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 { 895, 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 7
},
{
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 4
},
{
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 16
},
{
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 '00000371F07BB8000000000000000000000012000000000000000000
00000000000000000000001E00100800000D7CE18006020003C006000800811010020000000000
00000081C80000025016008024144000063600900001B8C0700E00000000000000000000000000
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 "(3S)-2-[[(3S)-2-[acetyl(methyl)amino]-3-methyl-pentanoyl]a
mino]-N-[(2R)-2-hydroxy-1-[[3-methyl-1-[(2R)-2-methyloxirane-2-carbonyl]butyl]
carbamoyl]propyl]-3-methyl-pentanamide"
},
{
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 "(3S)-2-[[(3S)-2-[acetyl(methyl)amino]-3-methyl-1-oxopentyl
]amino]-N-[(3R)-3-hydroxy-1-[[4-methyl-1-[(2R)-2-methyl-2-oxiranyl]-1-oxopenta
n-2-yl]amino]-1-oxobutan-2-yl]-3-methylpentanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S)-2-[[(3S)-2-[acetyl(methyl)amino]-3-meth
ylpentanoyl]amino]-N-[(3R)-3-hydroxy-1-[[4-methyl-1-[(2R)
-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-3-methylpentana
mide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S)-2-[[(3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]am
ino]-N-[(3R)-3-hydroxy-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2
-yl]amino]-1-oxobutan-2-yl]-3-methylpentanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S)-2-[[(3S)-2-[ethanoyl(methyl)amino]-3-methyl-pentanoyl
]amino]-3-methyl-N-[(3R)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxidanyli
dene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]pentanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S)-2-[[(3S)-2-[acetyl(methyl)amino]-3-methyl-pentanoyl]a
mino]-N-[(2R)-2-hydroxy-1-[[3-methyl-1-[(2R)-2-methyloxirane-2-carbonyl]butyl]
carbamoyl]propyl]-3-methyl-valeramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C28H50N4O7/c1-11-16(5)21(30-27(38)23(17(6)12-2)32
(10)19(8)34)25(36)31-22(18(7)33)26(37)29-20(13-15(3)4)24(35)28(9)14-39-28/h15-
18,20-23,33H,11-14H2,1-10H3,(H,29,37)(H,30,38)(H,31,36)/t16-,17-,18+,20?,21?,2
2?,23?,28+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "DOGIDQKFVLKMLQ-BPHQUOOUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 23, 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 "554.36794995"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C28H50N4O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "554.7"
},
{
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)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)C1(CO1)C)NC(=O)C
(C(C)CC)N(C)C(=O)C"
},
{
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(C(=O)NC([C@@H](C)O)C(=O)NC(CC(C)C)C(=O)[C@]1(C
O1)C)NC(=O)C([C@@H](C)CC)N(C)C(=O)C"
},
{
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 { 157, 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 "554.36794995"
}
},
count {
heavy-atom 39,
atom-chiral 8,
atom-chiral-def 4,
atom-chiral-undef 4,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}