BioLiP

PDB

BioLiP

PDB CCD ID:

IIG

Number of entries in BioLiP:

Chemical formula:

C22 H28 F3 N O3

InChI:

InChI=1S/C22H28F3NO3/c1-20(28,22(23,24)25)15-4-2-14(3-5-15)19(27)26(17-8-9-17)18-10-12-21(29,13-11-18)16-6-7-16/h2-5,16-18,28-29H,6-13H2,1H3/t18-,20-,21+/m0/s1

InChIKey:

SWXZIRVTPISJMP-SESVDKBCSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	FC(F)(F)C(O)(c1ccc(cc1)C(=O)N(C3CCC(O)(C2CC2)CC3)C4CC4)C
OpenEye OEToolkits 1.5.0	CC(c1ccc(cc1)C(=O)N(C2CC2)C3CCC(CC3)(C4CC4)O)(C(F)(F)F)O
OpenEye OEToolkits 1.5.0	C[C@](c1ccc(cc1)C(=O)N(C2CC2)C3CCC(CC3)(C4CC4)O)(C(F)(F)F)O
CACTVS 3.341	C[C@](O)(c1ccc(cc1)C(=O)N(C2CC2)[C@@H]3CC[C@](O)(CC3)C4CC4)C(F)(F)F
CACTVS 3.341	C[C](O)(c1ccc(cc1)C(=O)N(C2CC2)[CH]3CC[C](O)(CC3)C4CC4)C(F)(F)F

Name:

N-cyclopropyl-N-(cis-4-cyclopropyl-4-hydroxycyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide

ChEMBL:

CHEMBL526305

ZINC:

ZINC000101176322

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).