BioLiP

PDB

BioLiP

PDB CCD ID:

G7A

Number of entries in BioLiP:

Chemical formula:

C16 H16 F3 N3 O2

InChI:

InChI=1S/C16H16F3N3O2/c1-2-9-3-5-10(6-4-9)12-7-13(16(17,18)19)22-14(21-12)11(8-20-22)15(23)24/h3-6,8,12-13,21H,2,7H2,1H3,(H,23,24)/t12-,13+/m1/s1

InChIKey:

PZUHMVXZBLEHFM-OLZOCXBDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CCc1ccc(cc1)[C@H]2C[C@H](n3c(c(cn3)C(=O)O)N2)C(F)(F)F
CACTVS 3.385	CCc1ccc(cc1)[C@H]2C[C@H](n3ncc(C(O)=O)c3N2)C(F)(F)F
OpenEye OEToolkits 1.9.2	CCc1ccc(cc1)C2CC(n3c(c(cn3)C(=O)O)N2)C(F)(F)F
ACDLabs 12.01	O=C(O)c1cnn3c1NC(c2ccc(CC)cc2)CC3C(F)(F)F
CACTVS 3.385	CCc1ccc(cc1)[CH]2C[CH](n3ncc(C(O)=O)c3N2)C(F)(F)F

Name:

(5R,7S)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid

ZINC:

ZINC000142782028

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).