BioLiP

PDB

BioLiP

PDB CCD ID:

GIR

Number of entries in BioLiP:

Chemical formula:

C6 H11 Cl N4 O

InChI:

InChI=1S/C6H11ClN4O/c7-3(1-8)5(12)4-2-10-6(9)11-4/h2-3,5,12H,1,8H2,(H3,9,10,11)/t3-,5+/m0/s1

InChIKey:

YILCGOCHVFQMTC-WVZVXSGGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1c([nH]c(n1)N)C(C(CN)Cl)O
CACTVS 3.341	NC[C@H](Cl)[C@@H](O)c1[nH]c(N)nc1
CACTVS 3.341	NC[CH](Cl)[CH](O)c1[nH]c(N)nc1
ACDLabs 10.04	ClC(C(O)c1cnc(N)n1)CN
OpenEye OEToolkits 1.5.0	c1c([nH]c(n1)N)[C@@H]([C@H](CN)Cl)O

Name:

GIRODAZOLE

ChEMBL:

CHEMBL1171272

ZINC:

ZINC000017192049

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).