BioLiP

PDB

BioLiP

PDB CCD ID:

A1BN0

Number of entries in BioLiP:

Chemical formula:

C15 H19 N5 O2

InChI:

InChI=1S/C15H19N5O2/c1-19-9-17-13-11(5-2-6-12(13)19)18-15(22)20-7-3-4-10(8-20)14(16)21/h2,5-6,9-10H,3-4,7-8H2,1H3,(H2,16,21)(H,18,22)/t10-/m0/s1

InChIKey:

NNNNPICOGNGKIS-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cnc2c(NC(=O)N3CCC[C@@H](C3)C(N)=O)cccc12
OpenEye OEToolkits 3.1.0.0	Cn1cnc2c1cccc2NC(=O)N3CCC[C@@H](C3)C(=O)N
OpenEye OEToolkits 3.1.0.0	Cn1cnc2c1cccc2NC(=O)N3CCCC(C3)C(=O)N
CACTVS 3.385	Cn1cnc2c(NC(=O)N3CCC[CH](C3)C(N)=O)cccc12
ACDLabs 14.52	O=C(Nc1cccc2n(C)cnc21)N1CCCC(C1)C(N)=O

Name:

(3S)-N~1~-(1-methyl-1H-1,3-benzimidazol-4-yl)piperidine-1,3-dicarboxamide

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).