PC-Compounds ::= {
{
id {
id cid 71491551
},
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,
114,
115,
116,
117,
118,
119,
120,
121,
122
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
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,
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,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
7,
8,
9,
9,
10,
10,
10,
11,
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,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
29,
29,
31,
31,
31,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
39,
40,
40,
40,
42,
42,
42,
43,
43,
44,
44,
45,
45,
45,
47,
47,
48,
48,
48,
49,
49,
50,
50,
50,
51,
52,
52,
53,
53,
53,
55,
55,
57,
57,
58,
58,
59,
59,
60,
60
},
aid2 {
28,
30,
32,
41,
46,
54,
56,
117,
56,
62,
122,
23,
28,
71,
22,
30,
72,
26,
41,
81,
32,
37,
86,
38,
39,
88,
46,
50,
101,
40,
103,
104,
43,
109,
110,
54,
111,
112,
52,
61,
61,
118,
119,
61,
120,
121,
25,
28,
63,
24,
32,
64,
34,
35,
65,
29,
66,
67,
27,
30,
68,
31,
69,
70,
33,
38,
36,
73,
74,
39,
44,
75,
76,
77,
78,
79,
80,
43,
82,
83,
45,
46,
84,
85,
47,
41,
42,
87,
48,
89,
90,
91,
92,
49,
93,
54,
94,
95,
51,
96,
52,
97,
98,
51,
99,
53,
56,
100,
102,
105,
106,
55,
107,
108,
57,
58,
59,
113,
60,
114,
62,
115,
62,
116
},
order {
double,
double,
double,
double,
double,
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,
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,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 22,
above 11,
top 25,
bottom 28,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 10,
top 24,
bottom 32,
below 64,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 12,
top 27,
bottom 30,
below 68,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 13,
top 45,
bottom 46,
below 84,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 16,
top 42,
bottom 41,
below 87,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 15,
top 53,
bottom 56,
below 100,
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,
114,
115,
116,
117,
118,
119,
120,
121,
122
},
conformers {
{
x {
{ 73996, 10, -4 },
{ 80675, 10, -4 },
{ 44176, 10, -4 },
{ 97603, 10, -4 },
{ 46817, 10, -4 },
{ 37032, 10, -4 },
{ 62816, 10, -4 },
{ 49924, 10, -4 },
{ 88599, 10, -4 },
{ 57533, 10, -4 },
{ 67783, 10, -4 },
{ 94032, 10, -4 },
{ 57068, 10, -4 },
{ 48213, 10, -4 },
{ 63281, 10, -4 },
{ 117174, 10, -4 },
{ 88284, 10, -4 },
{ 24141, 10, -4 },
{ 136278, 10, -4 },
{ 152742, 10, -4 },
{ 13985, 10, -3 },
{ 61105, 10, -4 },
{ 60639, 10, -4 },
{ 70424, 10, -4 },
{ 5132, 10, -3 },
{ 84247, 10, -4 },
{ 8114, 10, -3 },
{ 64211, 10, -4 },
{ 48213, 10, -4 },
{ 77568, 10, -4 },
{ 87818, 10, -4 },
{ 53961, 10, -4 },
{ 38751, 10, -4 },
{ 73531, 10, -4 },
{ 77103, 10, -4 },
{ 84712, 10, -4 },
{ 50389, 10, -4 },
{ 54049, 10, -4 },
{ 38751, 10, -4 },
{ 110495, 10, -4 },
{ 10071, 10, -3 },
{ 113602, 10, -4 },
{ 9139, 10, -3 },
{ 3009, 10, -3 },
{ 40604, 10, -4 },
{ 53496, 10, -4 },
{ 3009, 10, -3 },
{ 123387, 10, -4 },
{ 2143, 10, -3 },
{ 66388, 10, -4 },
{ 2143, 10, -3 },
{ 126493, 10, -4 },
{ 76172, 10, -4 },
{ 33926, 10, -4 },
{ 79279, 10, -4 },
{ 59709, 10, -4 },
{ 72601, 10, -4 },
{ 89064, 10, -4 },
{ 75707, 10, -4 },
{ 92171, 10, -4 },
{ 142957, 10, -4 },
{ 85492, 10, -4 },
{ 59178, 10, -4 },
{ 6478, 10, -3 },
{ 76491, 10, -4 },
{ 51114, 10, -4 },
{ 45181, 10, -4 },
{ 88387, 10, -4 },
{ 75671, 10, -4 },
{ 77314, 10, -4 },
{ 51466, 10, -4 },
{ 65857, 10, -4 },
{ 93288, 10, -4 },
{ 91644, 10, -4 },
{ 79424, 10, -4 },
{ 75457, 10, -4 },
{ 67638, 10, -4 },
{ 72488, 10, -4 },
{ 81244, 10, -4 },
{ 81718, 10, -4 },
{ 95958, 10, -4 },
{ 79242, 10, -4 },
{ 80886, 10, -4 },
{ 48463, 10, -4 },
{ 60249, 10, -4 },
{ 63134, 10, -4 },
{ 108569, 10, -4 },
{ 50139, 10, -4 },
{ 113396, 10, -4 },
{ 107464, 10, -4 },
{ 96859, 10, -4 },
{ 95216, 10, -4 },
{ 3009, 10, -3 },
{ 3534, 10, -3 },
{ 42917, 10, -4 },
{ 3009, 10, -3 },
{ 123592, 10, -4 },
{ 129525, 10, -4 },
{ 16061, 10, -4 },
{ 70528, 10, -4 },
{ 67422, 10, -4 },
{ 16061, 10, -4 },
{ 12324, 10, -3 },
{ 115247, 10, -4 },
{ 126288, 10, -4 },
{ 120355, 10, -4 },
{ 76378, 10, -4 },
{ 82311, 10, -4 },
{ 92424, 10, -4 },
{ 82217, 10, -4 },
{ 2, 10, 0 },
{ 22214, 10, -4 },
{ 66534, 10, -4 },
{ 93205, 10, -4 },
{ 71567, 10, -4 },
{ 98238, 10, -4 },
{ 58675, 10, -4 },
{ 156883, 10, -4 },
{ 154668, 10, -4 },
{ 143991, 10, -4 },
{ 133784, 10, -4 },
{ 94666, 10, -4 }
},
y {
{ -14652, 10, -4 },
{ -22095, 10, -4 },
{ 5615, 10, -4 },
{ -53929, 10, -4 },
{ 41574, 10, -4 },
{ 39511, 10, -4 },
{ 62646, 10, -4 },
{ 51079, 10, -4 },
{ 85781, 10, -4 },
{ -9271, 10, -4 },
{ -33662, 10, -4 },
{ -36981, 10, -4 },
{ 17182, 10, -4 },
{ -53881, 10, -4 },
{ 36193, 10, -4 },
{ -49805, 10, -4 },
{ -82445, 10, -4 },
{ 27944, 10, -4 },
{ -19227, 10, -4 },
{ -24608, 10, -4 },
{ -36175, 10, -4 },
{ -26219, 10, -4 },
{ 234, 10, -4 },
{ 2296, 10, -4 },
{ -28282, 10, -4 },
{ -39043, 10, -4 },
{ -48548, 10, -4 },
{ -16714, 10, -4 },
{ -37787, 10, -4 },
{ -316, 10, -2 },
{ -55991, 10, -4 },
{ 7677, 10, -4 },
{ -40834, 10, -4 },
{ 11802, 10, -4 },
{ -5147, 10, -4 },
{ -65497, 10, -4 },
{ 24625, 10, -4 },
{ -45834, 10, -4 },
{ -50834, 10, -4 },
{ -42362, 10, -4 },
{ -44424, 10, -4 },
{ -32857, 10, -4 },
{ -7294, 10, -3 },
{ -35834, 10, -4 },
{ 22563, 10, -4 },
{ 3413, 10, -3 },
{ -55834, 10, -4 },
{ -30794, 10, -4 },
{ -40834, 10, -4 },
{ 45698, 10, -4 },
{ -50834, 10, -4 },
{ -21289, 10, -4 },
{ 4776, 10, -3 },
{ 30006, 10, -4 },
{ 57265, 10, -4 },
{ 53141, 10, -4 },
{ 64708, 10, -4 },
{ 59328, 10, -4 },
{ 74214, 10, -4 },
{ 68833, 10, -4 },
{ -2667, 10, -3 },
{ 76276, 10, -4 },
{ -32113, 10, -4 },
{ -4381, 10, -4 },
{ 3575, 10, -4 },
{ -22085, 10, -4 },
{ -27408, 10, -4 },
{ -43658, 10, -4 },
{ -45628, 10, -4 },
{ -53427, 10, -4 },
{ -1055, 10, -3 },
{ -39556, 10, -4 },
{ -58912, 10, -4 },
{ -51112, 10, -4 },
{ 9875, 10, -4 },
{ 17695, 10, -4 },
{ 13728, 10, -4 },
{ -9287, 10, -4 },
{ -9761, 10, -4 },
{ -1006, 10, -4 },
{ -31088, 10, -4 },
{ -62576, 10, -4 },
{ -70376, 10, -4 },
{ 18732, 10, -4 },
{ -45834, 10, -4 },
{ 18461, 10, -4 },
{ -48255, 10, -4 },
{ -59775, 10, -4 },
{ -2666, 10, -3 },
{ -31983, 10, -4 },
{ -7586, 10, -3 },
{ -68061, 10, -4 },
{ -29634, 10, -4 },
{ 19287, 10, -4 },
{ 16811, 10, -4 },
{ -62034, 10, -4 },
{ -36991, 10, -4 },
{ -31668, 10, -4 },
{ -37734, 10, -4 },
{ 41083, 10, -4 },
{ 31578, 10, -4 },
{ -53934, 10, -4 },
{ -48526, 10, -4 },
{ -55698, 10, -4 },
{ -15093, 10, -4 },
{ -20416, 10, -4 },
{ 41564, 10, -4 },
{ 46887, 10, -4 },
{ -8706, 10, -3 },
{ -83723, 10, -4 },
{ 32559, 10, -4 },
{ 22051, 10, -4 },
{ 6343, 10, -3 },
{ 54713, 10, -4 },
{ 78828, 10, -4 },
{ 70111, 10, -4 },
{ 67261, 10, -4 },
{ -29222, 10, -4 },
{ -18715, 10, -4 },
{ -4079, 10, -3 },
{ -37454, 10, -4 },
{ 8706, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
14,
22,
23,
26,
29,
29,
33,
33,
37,
39,
40,
44,
47,
49,
50,
55,
55,
57,
58,
59,
60
},
aid2 {
38,
39,
11,
10,
12,
33,
38,
39,
44,
13,
47,
16,
49,
51,
51,
15,
57,
58,
59,
60,
62,
62
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 154, 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 12
},
{
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 13
},
{
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 26
},
{
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
0000000000005801F400001E00100800000D2CC19E043FCEF2C99200A80335F77C008280213122
2008D9A1BE6C980A66FAC2D1B394700864D611D8D8079DC9E08EA0000000000200004000000000
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)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2
-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)p
ropanoyl]amino]-3-methyl-butanoyl]amino]-4-oxo-butanoyl]amino]-3-(4-hydroxyphe
nyl)propanoic 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 "(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2
-[[(2S)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxohexyl]amin
o]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-1,4-dioxobu
tyl]amino]-3-(4-hydroxyphenyl)propanoic 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 "(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2
S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethyliden
eamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino
]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic
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 "(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2
-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(
1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-
(4-hydroxyphenyl)propanoic 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 "(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl
-2-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]hexanoyl]ami
no]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butanoyl]amino]-4-oxidanylidene
-butanoyl]amino]-3-(4-hydroxyphenyl)propanoic 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 "(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2
-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)p
ropanoyl]amino]-3-methyl-butanoyl]amino]-4-keto-butanoyl]amino]-3-(4-hydroxyph
enyl)propionic 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/C41H60N12O9/c1-22(2)34(39(60)51-31(20-33(44)55)37
(58)52-32(40(61)62)18-23-12-14-25(54)15-13-23)53-38(59)30(19-24-21-48-28-10-4-
3-8-26(24)28)50-36(57)29(11-5-6-16-42)49-35(56)27(43)9-7-17-47-41(45)46/h3-4,8
,10,12-15,21-22,27,29-32,34,48,54H,5-7,9,11,16-20,42-43H2,1-2H3,(H2,44,55)(H,4
9,56)(H,50,57)(H,51,60)(H,52,58)(H,53,59)(H,61,62)(H4,45,46,47)/t27-,29-,30-,3
1-,32-,34-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RQUYZPBAZPZRCZ-WSCHZEODSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -41, 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 "864.46062154"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C41H60N12O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "865.0"
},
{
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)C(C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=
O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=C(C=C
1)O)C(=O)O)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C
(N)N)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 { 378, 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 "864.46062154"
}
},
count {
heavy-atom 62,
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
}
}
}