PC-Compounds ::= {
{
id {
id cid 70853485
},
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,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109
},
element {
o,
o,
o,
o,
o,
o,
n,
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,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
23,
23,
23,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
37,
37,
37,
38,
38,
38,
39,
39,
41,
41,
41,
42,
42,
44,
44,
45,
45,
46,
46,
47,
47,
48,
49,
49,
50,
51,
52,
53,
53,
54,
54,
55,
55,
56
},
aid2 {
22,
24,
25,
36,
40,
43,
19,
21,
22,
18,
25,
65,
24,
28,
66,
27,
36,
72,
30,
43,
86,
35,
52,
93,
39,
98,
99,
40,
101,
102,
44,
52,
50,
51,
103,
49,
107,
108,
19,
20,
57,
58,
59,
22,
60,
61,
23,
24,
62,
26,
63,
64,
27,
31,
32,
34,
67,
29,
40,
68,
33,
69,
70,
36,
37,
71,
45,
73,
46,
74,
41,
75,
76,
77,
78,
79,
38,
44,
80,
42,
83,
84,
39,
81,
82,
43,
85,
49,
87,
88,
47,
50,
89,
90,
48,
91,
48,
92,
51,
53,
94,
95,
96,
97,
54,
100,
55,
104,
56,
105,
56,
106,
109
},
order {
double,
double,
double,
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,
double,
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,
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,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 8,
top 19,
bottom 20,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 7,
top 24,
bottom 23,
below 62,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 10,
top 34,
bottom 25,
below 67,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 9,
top 29,
bottom 40,
below 68,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 11,
top 36,
bottom 37,
below 71,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 12,
top 38,
bottom 44,
below 80,
parity any,
type tetrahedral
},
tetrahedral {
center 39,
above 13,
top 38,
bottom 43,
below 85,
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,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109
},
conformers {
{
x {
{ 129796, 10, -4 },
{ 144439, 10, -4 },
{ 95708, 10, -4 },
{ 63246, 10, -4 },
{ 111009, 10, -4 },
{ 46318, 10, -4 },
{ 125154, 10, -4 },
{ 9928, 10, -3 },
{ 12721, 10, -3 },
{ 76138, 10, -4 },
{ 62781, 10, -4 },
{ 65153, 10, -4 },
{ 68994, 10, -4 },
{ 121166, 10, -4 },
{ 55665, 10, -4 },
{ 46783, 10, -4 },
{ 157679, 10, -4 },
{ 109065, 10, -4 },
{ 116485, 10, -4 },
{ 113148, 10, -4 },
{ 134282, 10, -4 },
{ 123091, 10, -4 },
{ 142382, 10, -4 },
{ 13531, 10, -3 },
{ 92601, 10, -4 },
{ 151511, 10, -4 },
{ 82816, 10, -4 },
{ 128238, 10, -4 },
{ 137366, 10, -4 },
{ 59674, 10, -4 },
{ 159611, 10, -4 },
{ 152539, 10, -4 },
{ 138394, 10, -4 },
{ 7971, 10, -3 },
{ 55637, 10, -4 },
{ 66353, 10, -4 },
{ 49889, 10, -4 },
{ 52531, 10, -4 },
{ 59209, 10, -4 },
{ 120138, 10, -4 },
{ 147523, 10, -4 },
{ 46783, 10, -4 },
{ 56103, 10, -4 },
{ 49774, 10, -4 },
{ 168739, 10, -4 },
{ 161667, 10, -4 },
{ 3732, 10, -3 },
{ 169768, 10, -4 },
{ 148551, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 65171, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 10745, 10, -3 },
{ 11187, 10, -3 },
{ 12012, 10, -3 },
{ 114448, 10, -4 },
{ 107255, 10, -4 },
{ 12926, 10, -3 },
{ 145858, 10, -4 },
{ 13793, 10, -3 },
{ 97354, 10, -4 },
{ 12155, 10, -3 },
{ 84742, 10, -4 },
{ 13326, 10, -3 },
{ 14355, 10, -3 },
{ 138877, 10, -4 },
{ 55534, 10, -4 },
{ 78064, 10, -4 },
{ 158974, 10, -4 },
{ 147517, 10, -4 },
{ 13221, 10, -3 },
{ 136884, 10, -4 },
{ 73816, 10, -4 },
{ 77784, 10, -4 },
{ 85603, 10, -4 },
{ 60014, 10, -4 },
{ 47062, 10, -4 },
{ 48705, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 61135, 10, -4 },
{ 68848, 10, -4 },
{ 153707, 10, -4 },
{ 149033, 10, -4 },
{ 45173, 10, -4 },
{ 45159, 10, -4 },
{ 173762, 10, -4 },
{ 162305, 10, -4 },
{ 70163, 10, -4 },
{ 175427, 10, -4 },
{ 142367, 10, -4 },
{ 14704, 10, -3 },
{ 58819, 10, -4 },
{ 73135, 10, -4 },
{ 7092, 10, -3 },
{ 70193, 10, -4 },
{ 116143, 10, -4 },
{ 126825, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 158317, 10, -4 },
{ 162701, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ 12559, 10, -4 },
{ -22759, 10, -4 },
{ 11959, 10, -4 },
{ -3733, 10, -4 },
{ -36268, 10, -4 },
{ 28102, 10, -4 },
{ -4646, 10, -4 },
{ -4989, 10, -4 },
{ -2454, 10, -3 },
{ 7835, 10, -4 },
{ 22721, 10, -4 },
{ 59691, 10, -4 },
{ 41731, 10, -4 },
{ -50298, 10, -4 },
{ 72798, 10, -4 },
{ -14446, 10, -4 },
{ -6663, 10, -3 },
{ -2927, 10, -4 },
{ -9631, 10, -4 },
{ 6202, 10, -4 },
{ -8729, 10, -4 },
{ 5139, 10, -4 },
{ -2865, 10, -4 },
{ -18676, 10, -4 },
{ 2454, 10, -4 },
{ -6948, 10, -4 },
{ 392, 10, -4 },
{ -34487, 10, -4 },
{ -3857, 10, -3 },
{ 13216, 10, -4 },
{ -1085, 10, -4 },
{ -16895, 10, -4 },
{ -48517, 10, -4 },
{ -9113, 10, -4 },
{ 56617, 10, -4 },
{ 5773, 10, -4 },
{ 11154, 10, -4 },
{ 47112, 10, -4 },
{ 39669, 10, -4 },
{ -40351, 10, -4 },
{ -526, 10, -2 },
{ 1648, 10, -4 },
{ 30164, 10, -4 },
{ 64718, 10, -4 },
{ -5168, 10, -4 },
{ -20979, 10, -4 },
{ -1399, 10, -4 },
{ -15115, 10, -4 },
{ -62547, 10, -4 },
{ -6399, 10, -4 },
{ -11399, 10, -4 },
{ 69691, 10, -4 },
{ 3601, 10, -4 },
{ -16399, 10, -4 },
{ -1399, 10, -4 },
{ -11399, 10, -4 },
{ -8913, 10, -4 },
{ -13772, 10, -4 },
{ -14653, 10, -4 },
{ 12264, 10, -4 },
{ 8128, 10, -4 },
{ -12365, 10, -4 },
{ 2269, 10, -4 },
{ 1449, 10, -4 },
{ -10882, 10, -4 },
{ -22008, 10, -4 },
{ 6285, 10, -4 },
{ -30851, 10, -4 },
{ -39013, 10, -4 },
{ -32557, 10, -4 },
{ 1783, 10, -3 },
{ 13728, 10, -4 },
{ 5083, 10, -4 },
{ -20531, 10, -4 },
{ -48074, 10, -4 },
{ -5453, 10, -3 },
{ -7187, 10, -4 },
{ -15007, 10, -4 },
{ -1104, 10, -3 },
{ 52226, 10, -4 },
{ 50032, 10, -4 },
{ 42233, 10, -4 },
{ 1735, 10, -3 },
{ 12027, 10, -4 },
{ 45562, 10, -4 },
{ 24, 10, -1 },
{ -53044, 10, -4 },
{ -46587, 10, -4 },
{ 68874, 10, -4 },
{ 60577, 10, -4 },
{ -1532, 10, -4 },
{ -27146, 10, -4 },
{ 56038, 10, -4 },
{ -17646, 10, -4 },
{ -62104, 10, -4 },
{ -68561, 10, -4 },
{ -6399, 10, -4 },
{ 37117, 10, -4 },
{ 47624, 10, -4 },
{ 73327, 10, -4 },
{ -53933, 10, -4 },
{ -52829, 10, -4 },
{ -2034, 10, -3 },
{ 9801, 10, -4 },
{ -22599, 10, -4 },
{ 1701, 10, -4 },
{ -72798, 10, -4 },
{ -62995, 10, -4 },
{ -14499, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
wavy,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
16,
18,
21,
26,
26,
27,
28,
30,
31,
32,
35,
39,
42,
42,
45,
46,
47,
47,
51,
53,
54,
55
},
aid2 {
50,
51,
8,
24,
31,
32,
10,
9,
11,
45,
46,
38,
13,
47,
50,
48,
48,
51,
53,
54,
55,
56,
56
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 141, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 9
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value ival 20
},
{
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 "2021.05.07"
},
value binary '00000371F07FF800000000000000000000000000000162C400003060
0000000000005801F400001E00100000000C28C19E043FC0F3C99000A803357774008280213102
2009D9A1B864980860FAC0D9B1942008609600C8C8071C89C08E80000000000200000000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-6-amino-2-[[(2R)-2-[(4R)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2
-amino-3-(4,5-dihydro-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propa
noyl]amino]propanoyl]amino]-2-oxo-pyrrolidin-1-yl]-3-phenyl-propanoyl]amino]he
xanamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-6-amino-2-[[(2R)-2-[(4R)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2
-amino-3-(4,5-dihydro-1H-imidazol-5-yl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1
-oxopropyl]amino]-1-oxopropyl]amino]-2-oxo-1-pyrrolidinyl]-1-oxo-3-phenylpropy
l]amino]hexanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-6-amino-2-[[(2R)-2-[(4R)-4-[[(2<
I>S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4,5-dihydro-1H-imid
azol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]a
mino]-2-oxopyrrolidin-1-yl]-3-phenylpropanoyl]amino]hexanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-6-amino-2-[[(2R)-2-[(4R)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2
-amino-3-(4,5-dihydro-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propa
noyl]amino]propanoyl]amino]-2-oxopyrrolidin-1-yl]-3-phenylpropanoyl]amino]hexa
namide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-6-azanyl-2-[[(2R)-2-[(4R)-4-[[(2S)-2-[[(2R)-2-[[(2S)-
2-azanyl-3-(4,5-dihydro-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)pro
panoyl]amino]propanoyl]amino]-2-oxidanylidene-pyrrolidin-1-yl]-3-phenyl-propan
oyl]amino]hexanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-6-amino-2-[[(2R)-2-[(4R)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2
-amino-3-(2-imidazolin-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]
propanoyl]amino]-2-keto-pyrrolidino]-3-phenyl-propanoyl]amino]hexanamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C39H53N11O6/c1-23(46-38(55)32(16-25-19-44-30-12-6
-5-11-28(25)30)49-37(54)29(41)17-26-20-43-22-45-26)36(53)47-27-18-34(51)50(21-
27)33(15-24-9-3-2-4-10-24)39(56)48-31(35(42)52)13-7-8-14-40/h2-6,9-12,19,22-23
,26-27,29,31-33,44H,7-8,13-18,20-21,40-41H2,1H3,(H2,42,52)(H,43,45)(H,46,55)(H
,47,53)(H,48,56)(H,49,54)/t23-,26?,27+,29-,31-,32+,33+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NCXVROGXSFDMAC-DYFGJERLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -1, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "771.41802845"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C39H53N11O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "771.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C(=O)NC1CC(=O)N(C1)C(CC2=CC=CC=C2)C(=O)NC(CCCCN)C(=O)N)
NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5CN=CN5)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H](C(=O)N[C@@H]1CC(=O)N(C1)[C@H](CC2=CC=CC=C2)C(=O)N[
C@@H](CCCCN)C(=O)N)NC(=O)[C@@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5CN=CN5)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 272, 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 "771.41802845"
}
},
count {
heavy-atom 56,
atom-chiral 7,
atom-chiral-def 6,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}