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BioLiP

PDB CCD ID: IOK
Number of entries in BioLiP: 2
Chemical formula: C26 H26 N2 O2
InChI: InChI=1S/C26H26N2O2/c1-18(11-12-19-13-15-21(29)16-14-19)27-25(30)17-23-22-9-5-6-10-24(22)28-26(23)20-7-3-2-4-8-20/h2-10,13-16,18,28-29H,11-12,17H2,1H3,(H,27,30)/t18-/m1/s1
InChIKey: APLJSSOXDWUNGV-GOSISDBHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[CH](CCc1ccc(O)cc1)NC(=O)Cc2c([nH]c3ccccc23)c4ccccc4
ACDLabs 10.04O=C(NC(C)CCc1ccc(O)cc1)Cc3c2ccccc2nc3c4ccccc4
CACTVS 3.341C[C@H](CCc1ccc(O)cc1)NC(=O)Cc2c([nH]c3ccccc23)c4ccccc4
OpenEye OEToolkits 1.5.0CC(CCc1ccc(cc1)O)NC(=O)Cc2c3ccccc3[nH]c2c4ccccc4
OpenEye OEToolkits 1.5.0C[C@H](CCc1ccc(cc1)O)NC(=O)Cc2c3ccccc3[nH]c2c4ccccc4
Name:N-[(1R)-3-(4-HYDROXYPHENYL)-1-METHYLPROPYL]-2-(2-PHENYL-1H-INDOL-3-YL)ACETAMIDE
ChEMBL: CHEMBL391910
DrugBank: DB07991
ZINC: ZINC000016052185
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)(download the PDF file).
  • 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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