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BioLiP

PDB CCD ID: ZRP
Number of entries in BioLiP: 1
Chemical formula: C23 H28 N4 O
InChI: InChI=1S/C23H28N4O/c1-3-4-5-9-14-25-18-12-13-21-19(15-18)22(20(16-26-21)23(28)24-2)27-17-10-7-6-8-11-17/h6-8,10-13,15-16,25H,3-5,9,14H2,1-2H3,(H,24,28)(H,26,27)
InChIKey: VPTGXKPVJHDKIV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCNc1ccc2ncc(C(=O)NC)c(Nc3ccccc3)c2c1
OpenEye OEToolkits 2.0.7CCCCCCNc1ccc2c(c1)c(c(cn2)C(=O)NC)Nc3ccccc3
ACDLabs 12.01CNC(=O)c1cnc2ccc(cc2c1Nc1ccccc1)NCCCCCC
Name:4-anilino-6-(hexylamino)-N-methylquinoline-3-carboxamide
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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