BioLiP

PDB

BioLiP

PDB CCD ID:

A49

Number of entries in BioLiP:

Chemical formula:

C23 H30 F3 N3 O3

InChI:

InChI=1S/C23H30F3N3O3/c1-21(32,23(24,25)26)16-4-2-15(3-5-16)19(30)29(17-6-7-17)18-8-12-28(13-9-18)14-22(10-11-22)20(27)31/h2-5,17-18,32H,6-14H2,1H3,(H2,27,31)/t21-/m0/s1

InChIKey:

FAVXIEFZKPJZRT-NRFANRHFSA-N

SMILES:

Software	SMILES
CACTVS 3.341	C[C](O)(c1ccc(cc1)C(=O)N(C2CC2)C3CCN(CC3)CC4(CC4)C(N)=O)C(F)(F)F
CACTVS 3.341	C[C@](O)(c1ccc(cc1)C(=O)N(C2CC2)C3CCN(CC3)CC4(CC4)C(N)=O)C(F)(F)F
OpenEye OEToolkits 1.5.0	CC(c1ccc(cc1)C(=O)N(C2CC2)C3CCN(CC3)CC4(CC4)C(=O)N)(C(F)(F)F)O
ACDLabs 10.04	FC(F)(F)C(O)(c1ccc(cc1)C(=O)N(C3CCN(CC2(C(=O)N)CC2)CC3)C4CC4)C
OpenEye OEToolkits 1.5.0	C[C@](c1ccc(cc1)C(=O)N(C2CC2)C3CCN(CC3)CC4(CC4)C(=O)N)(C(F)(F)F)O

Name:

N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N-cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide

ChEMBL:

CHEMBL453620

DrugBank:

DB07316

ZINC:

ZINC000037868583

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).