BioLiP

PDB

BioLiP

PDB CCD ID:

A1B4G

Number of entries in BioLiP:

Chemical formula:

C15 H17 F N4 O2

InChI:

InChI=1S/C15H17FN4O2/c1-8-18-12-4-3-11(16)10(14(12)19-8)7-20-6-9(15(17)22)2-5-13(20)21/h3-4,9H,2,5-7H2,1H3,(H2,17,22)(H,18,19)/t9-/m0/s1

InChIKey:

CDTVOSIPPPNCHX-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1[nH]c2ccc(F)c(CN3C[C@H](CCC3=O)C(N)=O)c2n1
OpenEye OEToolkits 3.1.0.0	Cc1[nH]c2ccc(c(c2n1)CN3C[C@H](CCC3=O)C(=O)N)F
CACTVS 3.385	Cc1[nH]c2ccc(F)c(CN3C[CH](CCC3=O)C(N)=O)c2n1
ACDLabs 14.52	NC(=O)C1CCC(=O)N(Cc2c3nc(C)[NH]c3ccc2F)C1
OpenEye OEToolkits 3.1.0.0	Cc1[nH]c2ccc(c(c2n1)CN3CC(CCC3=O)C(=O)N)F

Name:

(3S)-1-[(5-fluoro-2-methyl-1H-1,3-benzimidazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide

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).