BioLiP

PDB

BioLiP

PDB CCD ID:

DPQ

Number of entries in BioLiP:

Chemical formula:

C9 H11 N O4

InChI:

InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h2,4,6,11H,1,3,10H2,(H,13,14)/t6-/m0/s1

InChIKey:

WVLZCYURJPAARZ-LURJTMIESA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[CH](CC1=CC(=O)C(=CC1)O)C(O)=O
ACDLabs 10.04	O=C1C=C(CC(C(=O)O)N)CC=C1O
OpenEye OEToolkits 1.5.0	C1C=C(C(=O)C=C1C[C@@H](C(=O)O)N)O
CACTVS 3.341	N[C@@H](CC1=CC(=O)C(=CC1)O)C(O)=O
OpenEye OEToolkits 1.5.0	C1C=C(C(=O)C=C1CC(C(=O)O)N)O

Name:

(S)-2-AMINO-3-(4-HYDROXY-3-OXOCYCLOHEXA-1,4-DIENYL)PROPANOIC ACID

ZINC:

ZINC000058632927

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).