BioLiP

PDB

BioLiP

PDB CCD ID:

N2T

Number of entries in BioLiP:

Chemical formula:

C23 H25 F2 N3 O

InChI:

InChI=1S/C23H25F2N3O/c1-27(19-9-11-26-12-10-19)23(29)28-15-17(20-14-18(24)7-8-21(20)25)13-22(28)16-5-3-2-4-6-16/h2-8,13-14,19,22,26H,9-12,15H2,1H3/t22-/m0/s1

InChIKey:

NKLVBHMAIMEVEH-QFIPXVFZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CN(C1CCNCC1)C(=O)N2CC(=C[C@H]2c3ccccc3)c4cc(ccc4F)F
CACTVS 3.341	CN(C1CCNCC1)C(=O)N2CC(=C[C@H]2c3ccccc3)c4cc(F)ccc4F
ACDLabs 10.04	Fc1cc(c(F)cc1)C4=CC(c2ccccc2)N(C(=O)N(C)C3CCNCC3)C4
CACTVS 3.341	CN(C1CCNCC1)C(=O)N2CC(=C[CH]2c3ccccc3)c4cc(F)ccc4F
OpenEye OEToolkits 1.5.0	CN(C1CCNCC1)C(=O)N2CC(=CC2c3ccccc3)c4cc(ccc4F)F

Name:

(2S)-4-(2,5-DIFLUOROPHENYL)-N-METHYL-2-PHENYL-N-PIPERIDIN-4-YL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE

ChEMBL:

CHEMBL205437

DrugBank:

DB08239

ZINC:

ZINC000013982377

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).