PC-Compounds ::= {
{
id {
id cid 70679356
},
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,
110,
111,
112,
113
},
element {
o,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
6,
7,
7,
8,
9,
9,
10,
11,
11,
12,
12,
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,
23,
23,
23,
25,
25,
26,
26,
26,
28,
28,
28,
29,
29,
29,
30,
31,
31,
31,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
38,
38,
39,
39,
40,
40,
40,
42,
42,
43,
43,
43,
44,
44,
45,
45,
46,
46,
46,
47,
47,
48,
50,
50,
51,
51,
52,
52,
54,
54,
55,
55,
56,
56,
57,
57,
58,
59,
59,
60,
60
},
aid2 {
24,
27,
38,
101,
36,
37,
41,
49,
109,
49,
53,
112,
53,
61,
113,
20,
27,
66,
24,
26,
70,
23,
37,
76,
30,
32,
79,
28,
36,
82,
41,
43,
90,
29,
94,
95,
47,
102,
103,
21,
24,
62,
22,
63,
64,
25,
32,
27,
34,
65,
30,
39,
36,
38,
67,
35,
41,
68,
31,
37,
69,
42,
33,
71,
72,
73,
40,
74,
75,
49,
77,
78,
44,
80,
81,
83,
84,
45,
85,
47,
86,
87,
48,
88,
46,
53,
89,
51,
52,
48,
91,
50,
92,
93,
96,
97,
98,
56,
57,
54,
99,
55,
100,
58,
104,
58,
105,
59,
106,
60,
107,
108,
61,
110,
61,
111
},
order {
double,
double,
single,
single,
double,
double,
double,
single,
single,
double,
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,
double,
single,
single,
single,
single,
double,
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 20,
above 12,
top 21,
bottom 24,
below 62,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 14,
top 34,
bottom 27,
below 65,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 13,
top 38,
bottom 36,
below 67,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 16,
top 35,
bottom 41,
below 68,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 18,
top 31,
bottom 37,
below 69,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 17,
top 46,
bottom 53,
below 89,
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,
110,
111,
112,
113
},
conformers {
{
x {
{ 63246, 10, -4 },
{ 46318, 10, -4 },
{ 86388, 10, -4 },
{ 95708, 10, -4 },
{ 65422, 10, -4 },
{ 125528, 10, -4 },
{ 36067, 10, -4 },
{ 39639, 10, -4 },
{ 135779, 10, -4 },
{ 132207, 10, -4 },
{ 142922, 10, -4 },
{ 62781, 10, -4 },
{ 76138, 10, -4 },
{ 68994, 10, -4 },
{ 46783, 10, -4 },
{ 9928, 10, -3 },
{ 112637, 10, -4 },
{ 84993, 10, -4 },
{ 11792, 10, -3 },
{ 59674, 10, -4 },
{ 49889, 10, -4 },
{ 46783, 10, -4 },
{ 59209, 10, -4 },
{ 66353, 10, -4 },
{ 3732, 10, -3 },
{ 82816, 10, -4 },
{ 56103, 10, -4 },
{ 109065, 10, -4 },
{ 81886, 10, -4 },
{ 3732, 10, -3 },
{ 88564, 10, -4 },
{ 52619, 10, -4 },
{ 98349, 10, -4 },
{ 52531, 10, -4 },
{ 112171, 10, -4 },
{ 92601, 10, -4 },
{ 72101, 10, -4 },
{ 7971, 10, -3 },
{ 2866, 10, -3 },
{ 105028, 10, -4 },
{ 115743, 10, -4 },
{ 2866, 10, -3 },
{ 119315, 10, -4 },
{ 121957, 10, -4 },
{ 2, 10, 0 },
{ 116208, 10, -4 },
{ 114813, 10, -4 },
{ 2, 10, 0 },
{ 42746, 10, -4 },
{ 122887, 10, -4 },
{ 125063, 10, -4 },
{ 128635, 10, -4 },
{ 1291, 10, -2 },
{ 134848, 10, -4 },
{ 13842, 10, -3 },
{ 132672, 10, -4 },
{ 11978, 10, -3 },
{ 141527, 10, -4 },
{ 13935, 10, -3 },
{ 126459, 10, -4 },
{ 136244, 10, -4 },
{ 55534, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 61135, 10, -4 },
{ 68848, 10, -4 },
{ 84742, 10, -4 },
{ 107139, 10, -4 },
{ 77745, 10, -4 },
{ 78064, 10, -4 },
{ 83301, 10, -4 },
{ 90877, 10, -4 },
{ 58819, 10, -4 },
{ 103613, 10, -4 },
{ 96037, 10, -4 },
{ 73135, 10, -4 },
{ 57794, 10, -4 },
{ 50218, 10, -4 },
{ 48709, 10, -4 },
{ 111966, 10, -4 },
{ 106033, 10, -4 },
{ 97354, 10, -4 },
{ 7424, 10, -3 },
{ 75884, 10, -4 },
{ 2866, 10, -3 },
{ 99764, 10, -4 },
{ 10734, 10, -3 },
{ 2866, 10, -3 },
{ 113248, 10, -4 },
{ 10657, 10, -3 },
{ 14631, 10, -4 },
{ 110739, 10, -4 },
{ 112383, 10, -4 },
{ 91059, 10, -4 },
{ 80852, 10, -4 },
{ 115019, 10, -4 },
{ 120951, 10, -4 },
{ 14631, 10, -4 },
{ 120923, 10, -4 },
{ 126709, 10, -4 },
{ 84462, 10, -4 },
{ 123986, 10, -4 },
{ 113779, 10, -4 },
{ 136774, 10, -4 },
{ 142561, 10, -4 },
{ 134598, 10, -4 },
{ 113714, 10, -4 },
{ 147593, 10, -4 },
{ 3, 10, 0 },
{ 145417, 10, -4 },
{ 124533, 10, -4 },
{ 141845, 10, -4 },
{ 140996, 10, -4 }
},
y {
{ -1198, 10, -4 },
{ 30637, 10, -4 },
{ -14021, 10, -4 },
{ 14494, 10, -4 },
{ 61214, 10, -4 },
{ -5773, 10, -4 },
{ 55028, 10, -4 },
{ 3808, 10, -3 },
{ -30164, 10, -4 },
{ -13216, 10, -4 },
{ -6406, 10, -3 },
{ 25256, 10, -4 },
{ 1037, 10, -3 },
{ 44266, 10, -4 },
{ -11911, 10, -4 },
{ -2454, 10, -4 },
{ -1734, 10, -3 },
{ 65339, 10, -4 },
{ 54577, 10, -4 },
{ 15751, 10, -4 },
{ 13688, 10, -4 },
{ 4183, 10, -4 },
{ 42204, 10, -4 },
{ 8308, 10, -4 },
{ 1136, 10, -4 },
{ 2927, 10, -4 },
{ 32699, 10, -4 },
{ -392, 10, -4 },
{ 55834, 10, -4 },
{ -8864, 10, -4 },
{ 48391, 10, -4 },
{ -3864, 10, -4 },
{ 50453, 10, -4 },
{ 49647, 10, -4 },
{ 9113, 10, -4 },
{ 4989, 10, -4 },
{ 53772, 10, -4 },
{ -6578, 10, -4 },
{ 6136, 10, -4 },
{ 4301, 10, -3 },
{ -7835, 10, -4 },
{ -13864, 10, -4 },
{ -24783, 10, -4 },
{ 11176, 10, -4 },
{ 1136, 10, -4 },
{ -34288, 10, -4 },
{ 45072, 10, -4 },
{ -8864, 10, -4 },
{ 47585, 10, -4 },
{ -41731, 10, -4 },
{ 20681, 10, -4 },
{ 3733, 10, -4 },
{ -22721, 10, -4 },
{ 22743, 10, -4 },
{ 5795, 10, -4 },
{ -39669, 10, -4 },
{ -51236, 10, -4 },
{ 153, 10, -2 },
{ -47112, 10, -4 },
{ -5868, 10, -3 },
{ -56617, 10, -4 },
{ 20365, 10, -4 },
{ 19885, 10, -4 },
{ 14562, 10, -4 },
{ 48097, 10, -4 },
{ 26534, 10, -4 },
{ 882, 10, -3 },
{ -6285, 10, -4 },
{ 60448, 10, -4 },
{ 16263, 10, -4 },
{ 45114, 10, -4 },
{ 42638, 10, -4 },
{ -3864, 10, -4 },
{ 53729, 10, -4 },
{ 56205, 10, -4 },
{ 39652, 10, -4 },
{ 52924, 10, -4 },
{ 554, 10, -2 },
{ -17805, 10, -4 },
{ 1531, 10, -3 },
{ 9987, 10, -4 },
{ -8347, 10, -4 },
{ -3658, 10, -4 },
{ -11457, 10, -4 },
{ 12336, 10, -4 },
{ 39733, 10, -4 },
{ 37257, 10, -4 },
{ -20064, 10, -4 },
{ -26062, 10, -4 },
{ -18619, 10, -4 },
{ 4236, 10, -4 },
{ -31368, 10, -4 },
{ -39167, 10, -4 },
{ 66617, 10, -4 },
{ 69954, 10, -4 },
{ 38875, 10, -4 },
{ 44198, 10, -4 },
{ -11964, 10, -4 },
{ 25295, 10, -4 },
{ -2161, 10, -4 },
{ -19915, 10, -4 },
{ 55856, 10, -4 },
{ 59192, 10, -4 },
{ 28636, 10, -4 },
{ 118, 10, -3 },
{ -33776, 10, -4 },
{ -52515, 10, -4 },
{ 16578, 10, -4 },
{ 53749, 10, -4 },
{ -45834, 10, -4 },
{ -64573, 10, -4 },
{ -28885, 10, -4 },
{ -69954, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
15,
20,
22,
22,
23,
25,
25,
26,
28,
29,
30,
39,
42,
43,
44,
44,
45,
50,
50,
51,
52,
54,
55,
56,
57,
59,
60
},
aid2 {
30,
32,
12,
25,
32,
14,
30,
39,
13,
16,
18,
42,
45,
48,
17,
51,
52,
48,
56,
57,
54,
55,
58,
58,
59,
60,
61,
61
}
}
}
}
}
},
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 { 147, 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 13
},
{
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 12
},
{
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 24
},
{
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 '00000371F07FFC000000000000000000000000000001600000003060
C000000000005801F400001E00100800000C2CE19E063CCEF2C99200A80335F75C008280203122
2008D9A1BE6C980A76FEC291B394700866F611D8D807BFC9E08EA0000000000200004000000000
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 "(3S)-4-[[(1S)-2-[[(1S)-2-[[(1S)-1-benzyl-2-[[(1S)-1-carbox
y-2-(4-hydroxyphenyl)ethyl]amino]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-e
thyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-3-[[(2S)-2,6-diaminohex
anoyl]amino]-4-oxo-butanoic acid"
},
{
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 "(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hy
droxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropa
n-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2,6-diamino-1
-oxohexyl]amino]-4-oxobutanoic acid"
},
{
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 "(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S
)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-phenylprop
an-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-ox
opropan-2-yl]amino]-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoic
acid"
},
{
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 "(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hy
droxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropa
n-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2,6-diaminohe
xanoyl]amino]-4-oxobutanoic acid"
},
{
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 "(3S)-3-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-4-[[(2S)-1-[[
(2S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2
-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-oxidanyl-1-oxidanylid
ene-propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-4-
oxidanylidene-butanoic acid"
},
{
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 "(3S)-4-[[(1S)-2-[[(1S)-2-[[(1S)-1-benzyl-2-[[(1S)-1-carbox
y-2-(4-hydroxyphenyl)ethyl]amino]-2-keto-ethyl]amino]-2-keto-1-methylol-ethyl]
amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-3-[[(2S)-2,6-diaminohexanoy
l]amino]-4-keto-butyric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C42H52N8O11/c43-17-7-6-11-29(44)37(55)46-33(21-36
(53)54)40(58)48-32(20-26-22-45-30-12-5-4-10-28(26)30)39(57)50-35(23-51)41(59)4
7-31(18-24-8-2-1-3-9-24)38(56)49-34(42(60)61)19-25-13-15-27(52)16-14-25/h1-5,8
-10,12-16,22,29,31-35,45,51-52H,6-7,11,17-21,23,43-44H2,(H,46,55)(H,47,59)(H,4
8,58)(H,49,56)(H,50,57)(H,53,54)(H,60,61)/t29-,31-,32-,33-,34-,35-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ORAWTQLGAVSURU-LXOXETEGSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -5, 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 "844.37555450"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C42H52N8O11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "844.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)CC(C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)NC(=O)C(CO)
NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)N
C(=O)[C@H](CO)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C
CCCN)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 { 328, 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 "844.37555450"
}
},
count {
heavy-atom 61,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}