BioLiP

PDB

BioLiP

PDB CCD ID:

6KA

Number of entries in BioLiP:

Chemical formula:

C18 H17 Cl F N7 S

InChI:

InChI=1S/C18H17ClFN7S/c1-11-6-9-27(24-11)12(2)17-22-23-18(28-17)21-16-7-8-26(25-16)10-13-14(19)4-3-5-15(13)20/h3-9,12H,10H2,1-2H3,(H,21,23,25)/t12-/m0/s1

InChIKey:

NXJALABMYVGINA-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	Cc1ccn(n1)[C@@H](C)c2nnc(s2)Nc3ccn(n3)Cc4c(cccc4Cl)F
OpenEye OEToolkits 2.0.4	Cc1ccn(n1)C(C)c2nnc(s2)Nc3ccn(n3)Cc4c(cccc4Cl)F
CACTVS 3.385	C[CH](n1ccc(C)n1)c2sc(Nc3ccn(Cc4c(F)cccc4Cl)n3)nn2
CACTVS 3.385	C[C@H](n1ccc(C)n1)c2sc(Nc3ccn(Cc4c(F)cccc4Cl)n3)nn2
ACDLabs 12.01	c1(c(c(F)ccc1)Cn2ccc(n2)Nc4sc(C(C)n3ccc(n3)C)nn4)Cl

Name:

N-{1-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrazol-3-yl}-5-[(1S)-1-(3-methyl-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine

ZINC:

ZINC000002809594

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).