PC-Compounds ::= {
{
id {
id cid 11228338
},
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
},
element {
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
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,
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,
1,
2,
3,
4,
5,
6,
7,
8,
9,
9,
10,
11,
11,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
34,
34,
34,
35,
35,
35,
37,
37,
37,
39,
39,
39,
40,
40,
40,
42,
42,
42,
43,
43,
43,
44,
44,
45,
45,
45,
46,
46,
47,
47,
47,
48,
48,
48,
50,
50,
50,
53,
53,
54,
54,
54,
56,
57,
57,
57,
60,
60,
60
},
aid2 {
44,
57,
33,
36,
38,
41,
49,
51,
52,
55,
112,
55,
58,
117,
56,
58,
29,
33,
69,
28,
36,
71,
30,
41,
77,
38,
39,
82,
34,
49,
85,
45,
56,
101,
46,
59,
51,
102,
103,
52,
104,
105,
53,
61,
59,
113,
114,
59,
115,
116,
61,
118,
119,
61,
120,
121,
32,
33,
62,
31,
38,
63,
35,
36,
64,
37,
65,
66,
42,
67,
68,
40,
41,
70,
44,
72,
73,
46,
74,
75,
43,
51,
76,
48,
78,
79,
52,
80,
81,
47,
83,
84,
86,
87,
49,
50,
88,
89,
90,
53,
91,
92,
55,
93,
94,
54,
95,
96,
97,
98,
58,
99,
100,
60,
106,
107,
108,
109,
110,
111
},
order {
single,
single,
double,
double,
double,
double,
double,
double,
double,
single,
single,
double,
single,
single,
double,
double,
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,
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
}
},
stereo {
tetrahedral {
center 28,
above 15,
top 32,
bottom 33,
below 62,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 14,
top 31,
bottom 38,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 16,
top 35,
bottom 36,
below 64,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 18,
top 40,
bottom 41,
below 70,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 17,
top 43,
bottom 51,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 19,
top 50,
bottom 49,
below 88,
parity counterclockwise,
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
},
conformers {
{
x {
{ 89282, 10, -4 },
{ 132583, 10, -4 },
{ 106603, 10, -4 },
{ 158564, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 184545, 10, -4 },
{ 123923, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 141244, 10, -4 },
{ 115263, 10, -4 },
{ 89282, 10, -4 },
{ 167224, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 167224, 10, -4 },
{ 193205, 10, -4 },
{ 106603, 10, -4 },
{ 193205, 10, -4 },
{ 175885, 10, -4 },
{ 158564, 10, -4 },
{ 201865, 10, -4 },
{ 184545, 10, -4 },
{ 123923, 10, -4 },
{ 149904, 10, -4 },
{ 97942, 10, -4 },
{ 149904, 10, -4 },
{ 123923, 10, -4 },
{ 132583, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 158564, 10, -4 },
{ 158564, 10, -4 },
{ 175885, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 115263, 10, -4 },
{ 175885, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 158564, 10, -4 },
{ 184545, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 184545, 10, -4 },
{ 115263, 10, -4 },
{ 184545, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 167224, 10, -4 },
{ 2, 10, 0 },
{ 193205, 10, -4 },
{ 118554, 10, -4 },
{ 149904, 10, -4 },
{ 92573, 10, -4 },
{ 147783, 10, -4 },
{ 143798, 10, -4 },
{ 126044, 10, -4 },
{ 130029, 10, -4 },
{ 141244, 10, -4 },
{ 66592, 10, -4 },
{ 115263, 10, -4 },
{ 104048, 10, -4 },
{ 100063, 10, -4 },
{ 160685, 10, -4 },
{ 16467, 10, -3 },
{ 175885, 10, -4 },
{ 89282, 10, -4 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 113142, 10, -4 },
{ 109157, 10, -4 },
{ 167224, 10, -4 },
{ 169779, 10, -4 },
{ 173764, 10, -4 },
{ 63301, 10, -4 },
{ 83176, 10, -4 },
{ 87162, 10, -4 },
{ 45981, 10, -4 },
{ 156444, 10, -4 },
{ 152458, 10, -4 },
{ 190651, 10, -4 },
{ 186665, 10, -4 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 178439, 10, -4 },
{ 182424, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 3732, 10, -3 },
{ 198574, 10, -4 },
{ 193205, 10, -4 },
{ 106603, 10, -4 },
{ 101233, 10, -4 },
{ 83722, 10, -4 },
{ 75252, 10, -4 },
{ 77522, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 54641, 10, -4 },
{ 175885, 10, -4 },
{ 181254, 10, -4 },
{ 158564, 10, -4 },
{ 153195, 10, -4 },
{ 2866, 10, -3 },
{ 201865, 10, -4 },
{ 207235, 10, -4 },
{ 184545, 10, -4 },
{ 179175, 10, -4 }
},
y {
{ 275, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ 125, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ 325, 10, -2 },
{ 125, 10, -2 },
{ 325, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 325, 10, -2 },
{ -25, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ 475, 10, -2 },
{ 475, 10, -2 },
{ -475, 10, -2 },
{ -475, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ 175, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ -175, 10, -2 },
{ -125, 10, -2 },
{ 175, 10, -2 },
{ 25, 10, -2 },
{ 275, 10, -2 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ 175, 10, -2 },
{ -275, 10, -2 },
{ 25, 10, -2 },
{ 325, 10, -2 },
{ 275, 10, -2 },
{ 425, 10, -2 },
{ -25, 10, -2 },
{ -425, 10, -2 },
{ -56, 10, -2 },
{ -37, 10, -2 },
{ 56, 10, -2 },
{ 18326, 10, -4 },
{ 11423, 10, -4 },
{ -18326, 10, -4 },
{ -11423, 10, -4 },
{ -87, 10, -2 },
{ -56, 10, -2 },
{ 87, 10, -2 },
{ 11423, 10, -4 },
{ 18326, 10, -4 },
{ 11674, 10, -4 },
{ 18577, 10, -4 },
{ 37, 10, -2 },
{ -87, 10, -2 },
{ -18326, 10, -4 },
{ -11423, 10, -4 },
{ -11674, 10, -4 },
{ -18577, 10, -4 },
{ 87, 10, -2 },
{ -11423, 10, -4 },
{ -18326, 10, -4 },
{ 87, 10, -2 },
{ 18577, 10, -4 },
{ 11674, 10, -4 },
{ -37, 10, -2 },
{ 33326, 10, -4 },
{ 26423, 10, -4 },
{ -18577, 10, -4 },
{ -11674, 10, -4 },
{ -11674, 10, -4 },
{ -18577, 10, -4 },
{ 11423, 10, -4 },
{ 18326, 10, -4 },
{ -26423, 10, -4 },
{ -33326, 10, -4 },
{ 18577, 10, -4 },
{ 11674, 10, -4 },
{ -87, 10, -2 },
{ 6, 10, -2 },
{ -87, 10, -2 },
{ -387, 10, -2 },
{ -294, 10, -2 },
{ 37869, 10, -4 },
{ 356, 10, -2 },
{ 27131, 10, -4 },
{ 2869, 10, -4 },
{ -56, 10, -2 },
{ -7869, 10, -4 },
{ -387, 10, -2 },
{ 537, 10, -2 },
{ 444, 10, -2 },
{ 537, 10, -2 },
{ 444, 10, -2 },
{ 387, 10, -2 },
{ -537, 10, -2 },
{ -444, 10, -2 },
{ -537, 10, -2 },
{ -444, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
28,
29,
30,
34,
39,
45
},
aid2 {
15,
14,
16,
18,
17,
19
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 161, 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 "2021.10.14"
},
value ival 15
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 14
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 32
},
{
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 "2021.10.14"
},
value binary '00000371F07FFC004000000000000000000000000000000000000000
00000000000000000000001E04100800000828C5C004830802C00208280001903C000000010000
10000081880000004012208020144000041600800000BC17020000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(4S)-4-acetamido-5-[[(1S)-1-[[(1S)-1-[[(1S)-4-amino-1-[[(1
S)-1-[[(1S)-1-carbamoyl-4-guanidino-butyl]carbamoyl]-4-guanidino-butyl]carbamo
yl]-4-oxo-butyl]carbamoyl]-3-methylsulfanyl-propyl]carbamoyl]-3-carboxy-propyl
]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 "2021.10.14"
},
value sval "(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2
S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(dia
minomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-(m
ethylthio)-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentan
oic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-
[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethyl
ideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-
yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-
4-carboxy-1-oxobutan-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 "2021.10.14"
},
value sval "(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2
S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(dia
minomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-me
thylsulfanyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopent
anoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-azanyl-1-[[(
2S)-1-[[(2S)-1-azanyl-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2
-yl]amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]amino]-
1,5-bis(oxidanylidene)pentan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-buta
n-2-yl]amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-5-oxidanylid
ene-pentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(4S)-4-acetamido-5-[[(1S)-1-[[(1S)-1-[[(1S)-4-amino-1-[[(1
S)-1-[[(1S)-1-carbamoyl-4-guanidino-butyl]carbamoyl]-4-guanidino-butyl]carbamo
yl]-4-keto-butyl]carbamoyl]-3-(methylthio)propyl]carbamoyl]-3-carboxy-propyl]a
mino]-5-keto-valeric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C34H60N14O12S/c1-17(49)43-20(8-11-25(51)52)29(57)
47-22(9-12-26(53)54)31(59)48-23(13-16-61-2)32(60)46-21(7-10-24(35)50)30(58)45-
19(6-4-15-42-34(39)40)28(56)44-18(27(36)55)5-3-14-41-33(37)38/h18-23H,3-16H2,1
-2H3,(H2,35,50)(H2,36,55)(H,43,49)(H,44,56)(H,45,58)(H,46,60)(H,47,57)(H,48,59
)(H,51,52)(H,53,54)(H4,37,38,41)(H4,39,40,42)/t18-,19-,20-,21-,22-,23-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RJZNPROJTJSYLC-LLINQDLYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -63, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "888.42358458"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C34H60N14O12S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "889.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCSC)C(=O)NC(CC
C(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](
CCSC)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=
O)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 49, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "888.42358458"
}
},
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
}
}
}