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BioLiP

PDB CCD ID: CII
Number of entries in BioLiP: 1
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)Nc1ccncc1)NC(=O)C2CCCCC2
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)Nc1ccncc1)NC(=O)C2CCCCC2
CACTVS 3.341CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)Nc2ccncc2
ACDLabs 10.04O=C(Nc1ccncc1)C(NC(=O)C2CCCCC2)C(C)C
CACTVS 3.341CC(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, Peter L 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).

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