BioLiP

PDB

BioLiP

PDB CCD ID:

AGQ

Number of entries in BioLiP:

Chemical formula:

C10 H13 N5 O4

InChI:

InChI=1S/C10H13N5O4/c11-5(9(18)19)1-4-2-6(14-15-10(12)13)8(17)3-7(4)16/h2-3,5,17H,1,11H2,(H,18,19)(H4,12,13,15)/b14-6+/t5-/m0/s1

InChIKey:

DVEXRLWHFKQALH-YREIPCOHSA-N

SMILES:

Software	SMILES
CACTVS 3.370	N[CH](CC1=CC(=NNC(N)=N)C(=CC1=O)O)C(O)=O
OpenEye OEToolkits 1.7.0	[H]/N=C(\N)/N/N=C/1\C=C(C(=O)C=C1O)C[C@@H](C(=O)O)N
CACTVS 3.370	N[C@@H](CC1=CC(=N/NC(N)=N)\C(=CC1=O)O)C(O)=O
OpenEye OEToolkits 1.7.0	C1=C(C(=O)C=C(C1=NNC(=N)N)O)CC(C(=O)O)N
ACDLabs 12.01	O=C1C=C(O)/C(=N/NC(=[N@H])N)C=C1CC(C(=O)O)N

Name:

3-[(3E)-3-(carbamimidoylhydrazono)-4-hydroxy-6-oxocyclohexa-1,4-dien-1-yl]-L-alanine

ZINC:

ZINC000103531801

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).