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BioLiP

PDB CCD ID: RVI
Number of entries in BioLiP: 1
Chemical formula: C29 H37 N3 O
InChI: InChI=1S/C29H37N3O/c1-3-9-23(29(33)31-19-21-11-5-4-6-12-21)17-25-18-24-16-22(14-15-27(24)32-28(25)30)26-13-8-7-10-20(26)2/h7-8,10,13-16,18,21,23H,3-6,9,11-12,17,19H2,1-2H3,(H2,30,32)(H,31,33)/t23-/m1/s1
InChIKey: KSRGIPYZQZCBMH-HSZRJFAPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCC[CH](Cc1cc2cc(ccc2nc1N)c3ccccc3C)C(=O)NCC4CCCCC4
CACTVS 3.370
OpenEye OEToolkits 1.7.2		CCC[C@H](Cc1cc2cc(ccc2nc1N)c3ccccc3C)C(=O)NCC4CCCCC4
ACDLabs 12.01O=C(NCC1CCCCC1)C(CCC)Cc2cc3cc(ccc3nc2N)c4ccccc4C
OpenEye OEToolkits 1.7.2CCCC(Cc1cc2cc(ccc2nc1N)c3ccccc3C)C(=O)NCC4CCCCC4
Name:(2R)-2-{[2-amino-6-(2-methylphenyl)quinolin-3-yl]methyl}-N-(cyclohexylmethyl)pentanamide;
2-((2-Amino-6-o-tolylquinolin-3-yl)methyl)-N-(cyclohexylmethyl)pentanamide
ZINC: ZINC000072177973
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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