BioLiP

PDB

BioLiP

PDB CCD ID:

A1BRL

Number of entries in BioLiP:

Chemical formula:

C16 H20 N4 O2

InChI:

InChI=1S/C16H20N4O2/c1-11-18-13-6-2-3-7-14(13)20(11)10-15(21)19-8-4-5-12(9-19)16(17)22/h2-3,6-7,12H,4-5,8-10H2,1H3,(H2,17,22)/t12-/m0/s1

InChIKey:

PRVGSTBOTABTCE-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1nc2ccccc2n1CC(=O)N3CCC[C@@H](C3)C(N)=O
CACTVS 3.385	Cc1nc2ccccc2n1CC(=O)N3CCC[CH](C3)C(N)=O
OpenEye OEToolkits 3.1.0.0	Cc1nc2ccccc2n1CC(=O)N3CCCC(C3)C(=O)N
OpenEye OEToolkits 3.1.0.0	Cc1nc2ccccc2n1CC(=O)N3CCC[C@@H](C3)C(=O)N
ACDLabs 14.52	O=C(Cn1c2ccccc2nc1C)N1CCCC(C1)C(N)=O

Name:

(3S)-1-[(2-methyl-1H-1,3-benzimidazol-1-yl)acetyl]piperidine-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).