BioLiP

PDB

BioLiP

PDB CCD ID:

A1BGW

Number of entries in BioLiP:

Chemical formula:

C15 H22 N6 O

InChI:

InChI=1S/C15H22N6O/c1-9-13(15(22)18-8-12-7-17-10(2)20-12)21-14(19-9)11-4-3-5-16-6-11/h7,11,16H,3-6,8H2,1-2H3,(H,17,20)(H,18,22)(H,19,21)/t11-/m0/s1

InChIKey:

ZVEYJTBRDUORTQ-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1c([nH]c(n1)[C@H]2CCCNC2)C(=O)NCc3c[nH]c(n3)C
ACDLabs 14.52	Cc1[NH]cc(n1)CNC(=O)c1[NH]c(nc1C)C1CCCNC1
OpenEye OEToolkits 3.1.0.0	Cc1c([nH]c(n1)C2CCCNC2)C(=O)NCc3c[nH]c(n3)C
CACTVS 3.385	Cc1[nH]cc(CNC(=O)c2[nH]c(nc2C)[CH]3CCCNC3)n1
CACTVS 3.385	Cc1[nH]cc(CNC(=O)c2[nH]c(nc2C)[C@H]3CCCNC3)n1

Name:

4-methyl-N-[(2-methyl-1H-imidazol-4-yl)methyl]-2-[(3S)-piperidin-3-yl]-1H-imidazole-5-carboxamide

ChEMBL:

CHEMBL5606694

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).