BioLiP

PDB

BioLiP

PDB CCD ID:

1ND

Number of entries in BioLiP:

Chemical formula:

C19 H20 F3 N3 O

InChI:

InChI=1S/C19H20F3N3O/c20-19(21,22)17-15-5-1-2-6-16(15)25(23-17)14-9-7-13(8-10-14)18(26)24-11-3-4-12-24/h7-10H,1-6,11-12H2

InChIKey:

PMXYSSZJPIWCHI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	FC(F)(F)c1nn(c2ccc(cc2)C(=O)N3CCCC3)c4CCCCc14
ACDLabs 12.01	FC(F)(F)c1nn(c2c1CCCC2)c4ccc(C(=O)N3CCCC3)cc4
OpenEye OEToolkits 1.6.1	c1cc(ccc1C(=O)N2CCCC2)n3c4c(c(n3)C(F)(F)F)CCCC4

Name:

1-[4-(1-PYRROLIDINYLCARBONYL)PHENYL]-3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE

ChEMBL:

CHEMBL1649659

ZINC:

ZINC000008513638

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).