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BioLiP

PDB CCD ID: 2R6
Number of entries in BioLiP: 1
Chemical formula: C24 H30 N2 O2
InChI: InChI=1S/C24H30N2O2/c1-14(2)8-17-10-18(9-16-6-7-25-23(28)22(16)17)26-13-15(3)21-19(26)11-24(4,5)12-20(21)27/h9-10,13-14H,6-8,11-12H2,1-5H3,(H,25,28)
InChIKey: WLNBQNXELZHTAX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)Cc1cc(cc2CCNC(=O)c12)n3cc(C)c4C(=O)CC(C)(C)Cc34
ACDLabs 12.01O=C2NCCc1cc(cc(c12)CC(C)C)n4c3c(C(=O)CC(C3)(C)C)c(c4)C
OpenEye OEToolkits 1.7.6Cc1cn(c2c1C(=O)CC(C2)(C)C)c3cc4c(c(c3)CC(C)C)C(=O)NCC4
Name:8-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one
ChEMBL: CHEMBL3235352
ZINC: ZINC000098208248
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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