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BioLiP

PDB CCD ID: I2O
Number of entries in BioLiP: 1
Chemical formula: C23 H24 N2 O2
InChI: InChI=1S/C23H24N2O2/c1-14-4-5-16(21(26)24-17-7-8-17)12-18(14)15-6-9-19-20(13-15)25-22(27)23(19)10-2-3-11-23/h4-6,9,12-13,17H,2-3,7-8,10-11H2,1H3,(H,24,26)(H,25,27)
InChIKey: WMXJYEDCJIDCNY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1ccc(cc1c2ccc3c(c2)NC(=O)C34CCCC4)C(=O)NC5CC5
CACTVS 3.370Cc1ccc(cc1c2ccc3c(NC(=O)C34CCCC4)c2)C(=O)NC5CC5
ACDLabs 12.01O=C(NC1CC1)c2cc(c(cc2)C)c3cc4c(cc3)C5(C(=O)N4)CCCC5
Name:N-cyclopropyl-4-methyl-3-(2'-oxo-1',2'-dihydrospiro[cyclopentane-1,3'-indol]-6'-yl)benzamide
ChEMBL: CHEMBL1800911
ZINC: ZINC000072111207
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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