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BioLiP

PDB CCD ID: F7M
Number of entries in BioLiP: 2
Chemical formula: C28 H31 N5 O2
InChI: InChI=1S/C28H31N5O2/c1-32-18-24(20-10-13-33(14-11-20)28(35)21-5-3-2-4-6-21)23-16-22(7-8-26(23)32)31-27(34)25-15-19(17-29)9-12-30-25/h7-9,12,15-16,18,20-21H,2-6,10-11,13-14H2,1H3,(H,31,34)
InChIKey: LRJCIDHTWFKTMZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1n(c4c(c1C3CCN(C(C2CCCCC2)=O)CC3)cc(cc4)NC(=O)c5cc(ccn5)C#N)C
OpenEye OEToolkits 2.0.6Cn1cc(c2c1ccc(c2)NC(=O)c3cc(ccn3)C#N)C4CCN(CC4)C(=O)C5CCCCC5
CACTVS 3.385Cn1cc(C2CCN(CC2)C(=O)C3CCCCC3)c4cc(NC(=O)c5cc(ccn5)C#N)ccc14
Name:4-cyano-N-{3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-methyl-1H-indol-5-yl}pyridine-2-carboxamide
ChEMBL: CHEMBL4281109
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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