BioLiP

PDB

BioLiP

PDB CCD ID:

63B

Number of entries in BioLiP:

Chemical formula:

C20 H14 F N7 O2 S

InChI:

InChI=1S/C20H14FN7O2S/c1-30-20(29)24-18-22-15-7-6-13(10-16(15)23-18)31-19-26-25-17-9-8-14(27-28(17)19)11-2-4-12(21)5-3-11/h2-10H,1H3,(H2,22,23,24,29)

InChIKey:

GXKYDDNYCCSFKJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	n23c(ccc(c1ccc(F)cc1)n2)nnc3Sc4ccc5c(c4)nc(n5)NC(OC)=O
OpenEye OEToolkits 2.0.4	COC(=O)Nc1[nH]c2cc(ccc2n1)Sc3nnc4n3nc(cc4)c5ccc(cc5)F
CACTVS 3.385	COC(=O)Nc1[nH]c2cc(Sc3nnc4ccc(nn34)c5ccc(F)cc5)ccc2n1

Name:

methyl (6-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1H-benzimidazol-2-yl)carbamate

ChEMBL:

CHEMBL4453878

ZINC:

ZINC000221333125

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).