Chemical Components in the PDB

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8ZP : Summary

Code

8ZP

One-letter code

X

Molecule name

(1R,2S)-2-[(4-hydroxy-2-phenylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]cyclohexane-1-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,2S)-2-[(4-hydroxy-2-phenylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]cyclohexane-1-carboxylic acid
OpenEye OEToolkits 2.0.6 (1~{R},2~{S})-2-[(4-oxidanyl-2-phenyl-pyrrolo[1,2-a]pyrimidin-8-yl)carbonylamino]cyclohexane-1-carboxylic acid

Formula

C21 H21 N3 O4

Formal charge

0

Molecular weight

379.409 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1ccccc1c4cc(O)n2c(c(cc2)C(NC3CCCCC3C(O)=O)=O)n4
SMILES CACTVS 3.385 OC(=O)[CH]1CCCC[CH]1NC(=O)c2ccn3c(O)cc(nc23)c4ccccc4
SMILES 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

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
8ZP

wwPDB Information

Atom count

49 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-23

Last modified at

2017-09-22

Status

Released

Obsoleted

Not Assigned