PC-Compounds ::= {
{
id {
id cid 71535496
},
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
},
element {
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,
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,
2,
3,
4,
5,
6,
6,
7,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
27,
27,
28,
28,
28,
30,
30,
31,
31,
31,
32,
32,
33,
35,
35,
35,
36,
37,
37,
39,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
45,
45,
46,
46,
47,
47,
48,
48,
49,
50,
50,
51,
51,
52,
52,
53,
53,
54,
54,
54,
55,
57,
58,
58,
59,
60,
60,
60,
61,
61,
62
},
aid2 {
25,
26,
29,
34,
38,
44,
106,
44,
56,
112,
57,
18,
25,
73,
20,
26,
74,
19,
29,
75,
22,
38,
80,
33,
36,
83,
34,
54,
90,
35,
57,
91,
59,
62,
23,
26,
63,
24,
25,
64,
21,
34,
65,
27,
66,
67,
28,
29,
68,
31,
69,
70,
32,
71,
72,
30,
36,
37,
76,
77,
33,
40,
44,
78,
79,
42,
43,
41,
38,
39,
81,
82,
45,
46,
48,
84,
85,
47,
86,
49,
87,
50,
88,
51,
89,
52,
92,
53,
93,
49,
94,
58,
59,
95,
55,
96,
55,
97,
56,
98,
56,
99,
100,
101,
102,
103,
60,
61,
104,
105,
107,
108,
109,
62,
110,
111
},
order {
double,
double,
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,
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,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 10,
top 23,
bottom 26,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 12,
top 24,
bottom 25,
below 64,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 11,
top 21,
bottom 34,
below 65,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 13,
top 28,
bottom 29,
below 68,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 16,
top 38,
bottom 39,
below 81,
parity any,
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
},
conformers {
{
x {
{ 6939, 10, -3 },
{ 50286, 10, -4 },
{ 72497, 10, -4 },
{ 67214, 10, -4 },
{ 82282, 10, -4 },
{ 88961, 10, -4 },
{ 92532, 10, -4 },
{ 74673, 10, -4 },
{ 86713, 10, -4 },
{ 56499, 10, -4 },
{ 66749, 10, -4 },
{ 56034, 10, -4 },
{ 7871, 10, -3 },
{ 50751, 10, -4 },
{ 80106, 10, -4 },
{ 9828, 10, -3 },
{ 124529, 10, -4 },
{ 63177, 10, -4 },
{ 52927, 10, -4 },
{ 63642, 10, -4 },
{ 53857, 10, -4 },
{ 68925, 10, -4 },
{ 72962, 10, -4 },
{ 43142, 10, -4 },
{ 59605, 10, -4 },
{ 60071, 10, -4 },
{ 50751, 10, -4 },
{ 62247, 10, -4 },
{ 65819, 10, -4 },
{ 41288, 10, -4 },
{ 76069, 10, -4 },
{ 36464, 10, -4 },
{ 41288, 10, -4 },
{ 70321, 10, -4 },
{ 95174, 10, -4 },
{ 56587, 10, -4 },
{ 65354, 10, -4 },
{ 85389, 10, -4 },
{ 101852, 10, -4 },
{ 32628, 10, -4 },
{ 32628, 10, -4 },
{ 3957, 10, -3 },
{ 26678, 10, -4 },
{ 85854, 10, -4 },
{ 75138, 10, -4 },
{ 58675, 10, -4 },
{ 23968, 10, -4 },
{ 111637, 10, -4 },
{ 23968, 10, -4 },
{ 32892, 10, -4 },
{ 2, 10, 0 },
{ 78245, 10, -4 },
{ 61782, 10, -4 },
{ 86784, 10, -4 },
{ 23107, 10, -4 },
{ 71567, 10, -4 },
{ 96218, 10, -4 },
{ 118316, 10, -4 },
{ 114744, 10, -4 },
{ 103661, 10, -4 },
{ 128101, 10, -4 },
{ 131207, 10, -4 },
{ 5711, 10, -3 },
{ 48786, 10, -4 },
{ 69709, 10, -4 },
{ 53652, 10, -4 },
{ 47719, 10, -4 },
{ 73066, 10, -4 },
{ 73168, 10, -4 },
{ 791, 10, -2 },
{ 37878, 10, -4 },
{ 45454, 10, -4 },
{ 50432, 10, -4 },
{ 72816, 10, -4 },
{ 51893, 10, -4 },
{ 56778, 10, -4 },
{ 58421, 10, -4 },
{ 75863, 10, -4 },
{ 69931, 10, -4 },
{ 80637, 10, -4 },
{ 101241, 10, -4 },
{ 62787, 10, -4 },
{ 52677, 10, -4 },
{ 96589, 10, -4 },
{ 104165, 10, -4 },
{ 32628, 10, -4 },
{ 32628, 10, -4 },
{ 45637, 10, -4 },
{ 24752, 10, -4 },
{ 82032, 10, -4 },
{ 104347, 10, -4 },
{ 79279, 10, -4 },
{ 52608, 10, -4 },
{ 18599, 10, -4 },
{ 18599, 10, -4 },
{ 34818, 10, -4 },
{ 13933, 10, -4 },
{ 84312, 10, -4 },
{ 57641, 10, -4 },
{ 8217, 10, -3 },
{ 90925, 10, -4 },
{ 91399, 10, -4 },
{ 18966, 10, -4 },
{ 11639, 10, -3 },
{ 110603, 10, -4 },
{ 95027, 10, -4 },
{ 107802, 10, -4 },
{ 108276, 10, -4 },
{ 99521, 10, -4 },
{ 132241, 10, -4 },
{ 137274, 10, -4 },
{ 70533, 10, -4 }
},
y {
{ 1244, 10, -4 },
{ -29334, 10, -4 },
{ 10749, 10, -4 },
{ -61168, 10, -4 },
{ 12811, 10, -4 },
{ 5368, 10, -4 },
{ -1158, 10, -3 },
{ 73161, 10, -4 },
{ 46775, 10, -4 },
{ -10324, 10, -4 },
{ -34715, 10, -4 },
{ 1613, 10, -3 },
{ 29759, 10, -4 },
{ -71882, 10, -4 },
{ -49601, 10, -4 },
{ 33884, 10, -4 },
{ 30565, 10, -4 },
{ -17767, 10, -4 },
{ 6624, 10, -4 },
{ -4422, 10, -3 },
{ -46282, 10, -4 },
{ 27697, 10, -4 },
{ -15705, 10, -4 },
{ 4562, 10, -4 },
{ -819, 10, -4 },
{ -27272, 10, -4 },
{ -55788, 10, -4 },
{ 3514, 10, -3 },
{ 18192, 10, -4 },
{ -58835, 10, -4 },
{ -6199, 10, -4 },
{ 12005, 10, -4 },
{ -68835, 10, -4 },
{ -51663, 10, -4 },
{ 24378, 10, -4 },
{ -63835, 10, -4 },
{ 44645, 10, -4 },
{ 22316, 10, -4 },
{ 16935, 10, -4 },
{ -53835, 10, -4 },
{ -73835, 10, -4 },
{ 2151, 10, -3 },
{ 9943, 10, -4 },
{ -4137, 10, -4 },
{ 46707, 10, -4 },
{ 52088, 10, -4 },
{ -58835, 10, -4 },
{ 18998, 10, -4 },
{ -68835, 10, -4 },
{ 28954, 10, -4 },
{ 17386, 10, -4 },
{ 56213, 10, -4 },
{ 61593, 10, -4 },
{ -57044, 10, -4 },
{ 26891, 10, -4 },
{ 63656, 10, -4 },
{ 43669, 10, -4 },
{ 11554, 10, -4 },
{ 28503, 10, -4 },
{ 50347, 10, -4 },
{ 13617, 10, -4 },
{ 23122, 10, -4 },
{ -19045, 10, -4 },
{ 11239, 10, -4 },
{ -42942, 10, -4 },
{ -40086, 10, -4 },
{ -45409, 10, -4 },
{ 23082, 10, -4 },
{ -21901, 10, -4 },
{ -16578, 10, -4 },
{ 1286, 10, -4 },
{ -119, 10, -3 },
{ -11602, 10, -4 },
{ -33436, 10, -4 },
{ 20744, 10, -4 },
{ 3806, 10, -3 },
{ 30261, 10, -4 },
{ -3, 10, -4 },
{ -5326, 10, -4 },
{ 35652, 10, -4 },
{ 25657, 10, -4 },
{ -63835, 10, -4 },
{ -77776, 10, -4 },
{ 13659, 10, -4 },
{ 11183, 10, -4 },
{ -47635, 10, -4 },
{ -80035, 10, -4 },
{ 22789, 10, -4 },
{ 405, 10, -3 },
{ -43708, 10, -4 },
{ 35162, 10, -4 },
{ 42093, 10, -4 },
{ 5081, 10, -3 },
{ -55735, 10, -4 },
{ -71935, 10, -4 },
{ 34847, 10, -4 },
{ 16107, 10, -4 },
{ 57491, 10, -4 },
{ 66208, 10, -4 },
{ -61185, 10, -4 },
{ -61659, 10, -4 },
{ -52904, 10, -4 },
{ 31506, 10, -4 },
{ 5661, 10, -4 },
{ 33117, 10, -4 },
{ 6647, 10, -4 },
{ 45732, 10, -4 },
{ 54488, 10, -4 },
{ 54962, 10, -4 },
{ 9002, 10, -4 },
{ 244, 10, -2 },
{ 77776, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
14,
17,
17,
18,
19,
20,
22,
27,
27,
30,
30,
32,
32,
33,
35,
37,
37,
40,
41,
42,
43,
45,
46,
47,
48,
48,
50,
51,
52,
53,
58,
61
},
aid2 {
33,
36,
59,
62,
10,
12,
11,
13,
30,
36,
33,
40,
42,
43,
41,
39,
45,
46,
47,
49,
50,
51,
52,
53,
49,
58,
59,
55,
55,
56,
56,
61,
62
}
}
}
}
}
},
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 { 152, 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 10
},
{
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 21
},
{
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 '00000371F07FFC000000000000000000000000000001600000003C60
C100000000005801FC00001E00100800000C2CC19E043ECEF2C99200A80335F75C008280203122
2008D9A1BE6C980866F2C291B394700864D611C8D807BCDFE28EA0000000000200004000000000
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 "(4S)-4-[[(2S)-2-[[(2S)-2-[[2-acetamido-3-(3-pyridyl)propan
oyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-[[(
1S)-1-(1H-indol-3-ylmethyl)-2-(methylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoic
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 "(4S)-4-[[(2S)-2-[[(2S)-2-[[2-acetamido-1-oxo-3-(3-pyridiny
l)propyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]am
ino]-5-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-5-oxop
entanoic 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 "(4S)-4-[[(2S)-2-[[(2S)-2-[(2-acetamid
o-3-pyridin-3-ylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylp
ropanoyl]amino]-5-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxo
propan-2-yl]amino]-5-oxopentanoic 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 "(4S)-4-[[(2S)-2-[[(2S)-2-[(2-acetamido-3-pyridin-3-ylpropa
noyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(
2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic
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 "(4S)-4-[[(2S)-2-[[(2S)-2-[(2-acetamido-3-pyridin-3-yl-prop
anoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-[
[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]amino]-5-o
xidanylidene-pentanoic 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 "(4S)-4-[[(2S)-2-[[(2S)-2-[[2-acetamido-3-(3-pyridyl)propan
oyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-[[(
1S)-1-(1H-indol-3-ylmethyl)-2-keto-2-(methylamino)ethyl]amino]-5-keto-valeric
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/C45H50N8O9/c1-27(54)49-36(23-30-11-8-20-47-25-30)
43(60)51-38(22-29-14-16-32(55)17-15-29)45(62)52-37(21-28-9-4-3-5-10-28)44(61)5
0-35(18-19-40(56)57)42(59)53-39(41(58)46-2)24-31-26-48-34-13-7-6-12-33(31)34/h
3-17,20,25-26,35-39,48,55H,18-19,21-24H2,1-2H3,(H,46,58)(H,49,54)(H,50,61)(H,5
1,60)(H,52,62)(H,53,59)(H,56,57)/t35-,36?,37-,38-,39-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DUZYLVCHMSDFDA-YWUKXRNESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 28, 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 "846.37007520"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C45H50N8O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "846.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)NC(CC1=CN=CC=C1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC3=
CC=CC=C3)C(=O)NC(CCC(=O)O)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)NC(CC1=CN=CC=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[
C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)
NC"
},
{
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 { 261, 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 "846.37007520"
}
},
count {
heavy-atom 62,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}