PDB Chemical Component 8NH

Ideal Model

Chemical Description

Name 2-CHLORO-4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-3-METHYLBENZONITRILE
Formula C14 H12 Cl N3 O3
Formal charge 0
Molecular weight 305.716 g/mol
Component type NON-POLYMER

Chemical features

Atom count 33
Chiral atom count 2
Chiral atoms C15 C17
Bond count 35
Aromatic bond count 6

Chemical Identifiers

Systematic name (ACDLabs) 2-chloro-4-[(7R,7aS)-7-hydroxy-1,3-dioxotetrahydro-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl]-3-methylbenzonitrile
Systematic name (OpenEye OEToolkits) 4-[(7R,7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methyl-benzonitrile

Chemical Descriptors

Stereo SMILES (CACTVS) Cc1c(Cl)c(ccc1N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)C#N
SMILES (CACTVS) Cc1c(Cl)c(ccc1N2C(=O)[CH]3[CH](O)CCN3C2=O)C#N
Stereo SMILES (OpenEye) Cc1c(ccc(c1Cl)C#N)N2C(=O)[C@@H]3[C@@H](CCN3C2=O)O
InChI descriptor InChI=1/C14H12ClN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,12,19H,4-5H2,1H3/t10-,12+/m1/s1
InChIKey descriptor KEJORAMIZFOODM-PWSUYJOCBN

Status Information

Last modified 2008-10-14
Created 2006-11-15
Release status REL
Model PDB code 2NW4
Processing site RCSB