BioLiP

PDB

BioLiP

PDB CCD ID:

GUS

Number of entries in BioLiP:

Chemical formula:

C11 H14 N4 O3

InChI:

InChI=1S/C11H14N4O3/c1-6(10(17)18)14-5-7-4-8(15-11(12)13)2-3-9(7)16/h2-6,16H,1H3,(H,17,18)(H4,12,13,15)/b14-5+/t6-/m0/s1

InChIKey:

XIDJFBOMDZEVTM-JHKKWMAKSA-N

SMILES:

Software	SMILES
CACTVS 3.352	C[CH](N=Cc1cc(NC(N)=N)ccc1O)C(O)=O
OpenEye OEToolkits 1.7.0	CC(C(=O)O)N=Cc1cc(ccc1O)NC(=N)N
CACTVS 3.352	C[C@H](N=Cc1cc(NC(N)=N)ccc1O)C(O)=O
OpenEye OEToolkits 1.7.0	[H]/N=C(\N)/Nc1ccc(c(c1)/C=N/[C@@H](C)C(=O)O)O

Name:

(E)-N-[(5-carbamimidamido-2-hydroxyphenyl)methylidene]-L-alanine;
m-guanidinosalicylidene-L-alanine

ZINC:

ZINC000058632305

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).