BioLiP

PDB

BioLiP

PDB CCD ID:

3TY

Number of entries in BioLiP:

Chemical formula:

C16 H17 N3 O4

InChI:

InChI=1S/C16H17N3O4/c17-12(16(22)23)6-11-7-13(15(21)8-14(11)20)19-18-9-10-4-2-1-3-5-10/h1-5,7-8,12,18,21H,6,9,17H2,(H,22,23)/b19-13+/t12-/m0/s1

InChIKey:

NERVXQLOUNZHAC-NHLWYUBBSA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[CH](CC1=CC(=NNCc2ccccc2)C(=CC1=O)O)C(O)=O
ACDLabs 10.04	O=C2C=C(O)/C(=N/NCc1ccccc1)C=C2CC(C(=O)O)N
CACTVS 3.341	N[C@@H](CC1=CC(=N\NCc2ccccc2)/C(=CC1=O)O)C(O)=O
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CNN=C2C=C(C(=O)C=C2O)CC(C(=O)O)N
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CN/N=C/2\C=C(C(=O)C=C2O)C[C@@H](C(=O)O)N

Name:

3-[(3E)-3-(BENZYLHYDRAZONO)-4-HYDROXY-6-OXOCYCLOHEXA-1,4-DIEN-1-YL]-L-ALANINE

ZINC:

ZINC000058638490

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).