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8ZP : Summary
Code
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8ZP
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One-letter code
|
X
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Molecule name
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(1R,2S)-2-[(4-hydroxy-2-phenylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]cyclohexane-1-carboxylic acid
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Systematic names
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Formula
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C21 H21 N3 O4
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Formal charge
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0
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Molecular weight
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379.409 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
c1ccccc1c4cc(O)n2c(c(cc2)C(NC3CCCCC3C(O)=O)=O)n4 |
SMILES
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CACTVS |
3.385 |
OC(=O)[CH]1CCCC[CH]1NC(=O)c2ccn3c(O)cc(nc23)c4ccccc4 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1ccc(cc1)c2cc(n3ccc(c3n2)C(=O)NC4CCCCC4C(=O)O)O |
Canonical SMILES
|
CACTVS |
3.385 |
OC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c2ccn3c(O)cc(nc23)c4ccccc4 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1ccc(cc1)c2cc(n3ccc(c3n2)C(=O)N[C@H]4CCCC[C@H]4C(=O)O)O |
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IUPAC InChI | InChI=1S/C21H21N3O4/c25-18-12-17(13-6-2-1-3-7-13)22-19-15(10-11-24(18)19)20(26)23-16-9-5-4-8-14(16)21(27)28/h1-3,6-7,10-12,14,16,25H,4-5,8-9H2,(H,23,26)(H,27,28)/t14-,16+/m1/s1 |
IUPAC InChI key | MWJZGDMHPDPJGC-ZBFHGGJFSA-N |
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wwPDB Information |
Atom count
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49 (28 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2017-03-23
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Last modified at
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2017-09-22
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Status
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Released
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Obsoleted
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Not Assigned
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8ZP : Atoms of Molecule
Total Number of Atoms: 49
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C10 |
C |
C1 |
N |
Y |
N |
0 |
-3.853 |
-2.159 |
0.116 |
2 |
C13 |
C |
C2 |
N |
Y |
N |
0 |
0.318 |
0.935 |
-0.147 |
3 |
C17 |
C |
C3 |
N |
N |
N |
0 |
3.475 |
-1.819 |
-1.61 |
4 |
C20 |
C |
C4 |
N |
N |
N |
0 |
5.35 |
0.158 |
-0.534 |
5 |
C21 |
C |
C5 |
R |
N |
N |
0 |
4.719 |
-0.913 |
0.358 |
6 |
C22 |
C |
C6 |
N |
N |
N |
0 |
4.583 |
-0.381 |
1.762 |
7 |
C26 |
C |
C7 |
N |
Y |
N |
0 |
0.748 |
2.286 |
-0.213 |
8 |
O01 |
O |
O1 |
N |
N |
N |
0 |
-3.194 |
3.897 |
-0.136 |
9 |
C02 |
C |
C8 |
N |
Y |
N |
0 |
-2.802 |
2.603 |
-0.1 |
10 |
C03 |
C |
C9 |
N |
Y |
N |
0 |
-3.726 |
1.603 |
-0.03 |
11 |
C04 |
C |
C10 |
N |
Y |
N |
0 |
-3.292 |
0.267 |
0.005 |
12 |
C05 |
C |
C11 |
N |
Y |
N |
0 |
-4.282 |
-0.832 |
0.081 |
13 |
C06 |
C |
C12 |
N |
Y |
N |
0 |
-5.646 |
-0.545 |
0.117 |
14 |
C07 |
C |
C13 |
N |
Y |
N |
0 |
-6.563 |
-1.573 |
0.188 |
15 |
C08 |
C |
C14 |
N |
Y |
N |
0 |
-6.132 |
-2.887 |
0.222 |
16 |
C09 |
C |
C15 |
N |
Y |
N |
0 |
-4.78 |
-3.179 |
0.187 |
17 |
N11 |
N |
N1 |
N |
Y |
N |
0 |
-1.996 |
-0.009 |
-0.029 |
18 |
C12 |
C |
C16 |
N |
Y |
N |
0 |
-1.088 |
0.964 |
-0.098 |
19 |
C14 |
C |
C17 |
N |
N |
N |
0 |
1.143 |
-0.218 |
-0.137 |
20 |
N15 |
N |
N2 |
N |
N |
N |
0 |
2.484 |
-0.088 |
-0.195 |
21 |
C16 |
C |
C18 |
S |
N |
N |
0 |
3.336 |
-1.28 |
-0.185 |
22 |
C18 |
C |
C19 |
N |
N |
N |
0 |
4.105 |
-0.748 |
-2.502 |
23 |
C19 |
C |
C20 |
N |
N |
N |
0 |
5.488 |
-0.381 |
-1.959 |
24 |
O23 |
O |
O2 |
N |
N |
N |
0 |
5.673 |
0.006 |
2.441 |
25 |
O24 |
O |
O3 |
N |
N |
N |
0 |
3.492 |
-0.304 |
2.275 |
26 |
O25 |
O |
O4 |
N |
N |
N |
0 |
0.641 |
-1.326 |
-0.077 |
27 |
C27 |
C |
C21 |
N |
Y |
N |
0 |
-0.346 |
3.066 |
-0.204 |
28 |
N28 |
N |
N3 |
N |
Y |
N |
0 |
-1.469 |
2.28 |
-0.135 |
29 |
H101 |
H |
H1 |
N |
N |
N |
0 |
-2.798 |
-2.388 |
0.084 |
30 |
H172 |
H |
H2 |
N |
N |
N |
0 |
4.109 |
-2.706 |
-1.603 |
31 |
H171 |
H |
H3 |
N |
N |
N |
0 |
2.49 |
-2.081 |
-1.997 |
32 |
H201 |
H |
H4 |
N |
N |
N |
0 |
4.715 |
1.045 |
-0.541 |
33 |
H202 |
H |
H5 |
N |
N |
N |
0 |
6.334 |
0.42 |
-0.147 |
34 |
H211 |
H |
H6 |
N |
N |
N |
0 |
5.353 |
-1.799 |
0.365 |
35 |
H261 |
H |
H7 |
N |
N |
N |
0 |
1.772 |
2.627 |
-0.262 |
36 |
H011 |
H |
H8 |
N |
N |
N |
0 |
-4.153 |
4.018 |
-0.107 |
37 |
H031 |
H |
H9 |
N |
N |
N |
0 |
-4.781 |
1.835 |
-0.002 |
38 |
H061 |
H |
H10 |
N |
N |
N |
0 |
-5.984 |
0.481 |
0.091 |
39 |
H071 |
H |
H11 |
N |
N |
N |
0 |
-7.62 |
-1.352 |
0.216 |
40 |
H081 |
H |
H12 |
N |
N |
N |
0 |
-6.854 |
-3.689 |
0.278 |
41 |
H091 |
H |
H13 |
N |
N |
N |
0 |
-4.45 |
-4.207 |
0.209 |
42 |
H151 |
H |
H14 |
N |
N |
N |
0 |
2.884 |
0.794 |
-0.242 |
43 |
H161 |
H |
H15 |
N |
N |
N |
0 |
2.887 |
-2.043 |
0.451 |
44 |
H181 |
H |
H16 |
N |
N |
N |
0 |
4.204 |
-1.133 |
-3.517 |
45 |
H182 |
H |
H17 |
N |
N |
N |
0 |
3.471 |
0.138 |
-2.509 |
46 |
H192 |
H |
H18 |
N |
N |
N |
0 |
5.937 |
0.382 |
-2.595 |
47 |
H191 |
H |
H19 |
N |
N |
N |
0 |
6.122 |
-1.268 |
-1.952 |
48 |
H1 |
H |
H20 |
N |
N |
N |
0 |
5.536 |
0.34 |
3.338 |
49 |
H271 |
H |
H21 |
N |
N |
N |
0 |
-0.342 |
4.146 |
-0.245 |
8ZP : Chemical Bonds
Total Number of Bonds: 52
8ZP : Used in PDB Entries
Total Number of PDB Entries: 0
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
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