BioLiP

PDB

BioLiP

PDB CCD ID:

YPZ

Number of entries in BioLiP:

Chemical formula:

C15 H15 N3 O4

InChI:

InChI=1S/C15H15N3O4/c16-11(15(21)22)6-9-7-12(14(20)8-13(9)19)18-17-10-4-2-1-3-5-10/h1-5,7-8,11,17,20H,6,16H2,(H,21,22)/b18-12-/t11-/m0/s1

InChIKey:

HWMLKSHHDSRXER-YXQUIRMVSA-N

SMILES:

Software	SMILES
CACTVS 3.370	N[CH](CC1=CC(=NNc2ccccc2)C(=CC1=O)O)C(O)=O
OpenEye OEToolkits 1.7.6	c1ccc(cc1)NN=C2C=C(C(=O)C=C2O)CC(C(=O)O)N
OpenEye OEToolkits 1.7.6	c1ccc(cc1)N/N=C\2/C=C(C(=O)C=C2O)C[C@@H](C(=O)O)N
ACDLabs 12.01	O=C2C=C(O)\C(=N/Nc1ccccc1)C=C2CC(C(=O)O)N
CACTVS 3.370	N[C@@H](CC1=C/C(=N/Nc2ccccc2)C(=CC1=O)O)C(O)=O

Name:

3-[(3Z)-4-hydroxy-6-oxo-3-(2-phenylhydrazinylidene)cyclohexa-1,4-dien-1-yl]-L-alanine

ZINC:

ZINC000098209652

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).