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BioLiP

PDB CCD ID: VKQ
Number of entries in BioLiP: 2
Chemical formula: C23 H27 N5 O2
InChI: InChI=1S/C23H27N5O2/c1-3-17-13-18-5-4-16(12-21(18)26-22(17)29)15-27-8-10-28(11-9-27)19-6-7-20(25-14-19)23(30)24-2/h4-7,12-14H,3,8-11,15H2,1-2H3,(H,24,30)(H,26,29)
InChIKey: CEIZJAXIHJZKRG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC1=Cc2ccc(CN3CCN(CC3)c4ccc(nc4)C(=O)NC)cc2NC1=O
OpenEye OEToolkits 2.0.7CCC1=Cc2ccc(cc2NC1=O)CN3CCN(CC3)c4ccc(nc4)C(=O)NC
Name:5-[4-[(3-ethyl-2-oxidanylidene-1~{H}-quinolin-7-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide
ChEMBL: CHEMBL5197101
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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