BioLiP

PDB

BioLiP

PDB CCD ID:

CII

Number of entries in BioLiP:

Chemical formula:

C17 H25 N3 O2

InChI:

InChI=1S/C17H25N3O2/c1-12(2)15(17(22)19-14-8-10-18-11-9-14)20-16(21)13-6-4-3-5-7-13/h8-13,15H,3-7H2,1-2H3,(H,20,21)(H,18,19,22)/t15-/m0/s1

InChIKey:

VYLDPSVXLWTIAJ-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)C(C(=O)Nc1ccncc1)NC(=O)C2CCCCC2
OpenEye OEToolkits 1.5.0	CC(C)[C@@H](C(=O)Nc1ccncc1)NC(=O)C2CCCCC2
CACTVS 3.341	CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)Nc2ccncc2
ACDLabs 10.04	O=C(Nc1ccncc1)C(NC(=O)C2CCCCC2)C(C)C
CACTVS 3.341	CC(C)[CH](NC(=O)C1CCCCC1)C(=O)Nc2ccncc2

Name:

N-[(1S)-2-methyl-1-(pyridin-4-ylcarbamoyl)propyl]cyclohexanecarboxamide

DrugBank:

DB07560

ZINC:

ZINC000000248322

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).