PDB Chemical Component DHS

Ideal Model

Chemical Description

Name 3-AMINO-4,5-DIHYDROXY-CYCLOHEX-1-ENECARBOXYLATE
Formula C7 H10 N O4
Formal charge -1
Molecular weight 172.159 g/mol
Component type NON-POLYMER

Chemical features

Atom count 22
Chiral atom count 3
Chiral atoms C3 C4 C5
Observed leaving atoms N
Bond count 22
Aromatic bond count 0

Chemical Identifiers

Systematic name (ACDLabs) (3S,4R,5R)-3-amino-4,5-dihydroxycyclohex-1-ene-1-carboxylate
Systematic name (OpenEye OEToolkits) (4R,5R)-3-amino-4,5-dihydroxy-cyclohexene-1-carboxylate

Chemical Descriptors

Stereo SMILES (CACTVS) N[C@H]1C=C(C[C@@H](O)[C@@H]1O)C([O-])=O
SMILES (CACTVS) N[CH]1C=C(C[CH](O)[CH]1O)C([O-])=O
Stereo SMILES (OpenEye) C1[C@H]([C@@H](C(C=C1C(=O)[O-])N)O)O
InChI descriptor InChI=1/C7H11NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,9-10H,2,8H2,(H,11,12)/p-1/t4-,5+,6+/m0/s1/fC7H10NO4/q-1
InChIKey descriptor WPZSUTUAATWRPU-VKCGZPKUDP

Status Information

Last modified 2008-10-14
Created 1999-07-08
Release status REL
Model PDB code 1QFE
Processing site EBI