BioLiP

PDB

BioLiP

PDB CCD ID:

QD3

Number of entries in BioLiP:

Chemical formula:

C13 H17 F3 N2 O2

InChI:

InChI=1S/C13H17F3N2O2/c14-13(15,16)12-9-5-2-1-3-6-10(9)18(17-12)8-4-7-11(19)20/h1-8H2,(H,19,20)

InChIKey:

MRDPUIPVAFRUGL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)CCCn1nc(c2CCCCCc12)C(F)(F)F
OpenEye OEToolkits 2.0.7	C1CCc2c(n(nc2C(F)(F)F)CCCC(=O)O)CC1
ACDLabs 12.01	FC(F)(F)c1nn(CCCC(=O)O)c2CCCCCc12

Name:

4-[3-(trifluoromethyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrazol-1(4H)-yl]butanoic acid

ChEMBL:

CHEMBL1324993

ZINC:

ZINC000000810960

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).