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BioLiP

PDB CCD ID: IMS
Number of entries in BioLiP: 1
Chemical formula: C23 H25 Cl N2 O4
InChI: InChI=1S/C23H25ClN2O4/c1-4-17(13-27)25-22(28)12-19-14(2)26(21-10-9-18(30-3)11-20(19)21)23(29)15-5-7-16(24)8-6-15/h5-11,17,27H,4,12-13H2,1-3H3,(H,25,28)/t17-/m0/s1
InChIKey: GKJWXEORYGBJFS-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Clc1ccc(cc1)C(=O)n3c2ccc(OC)cc2c(c3C)CC(=O)NC(CC)CO
CACTVS 3.341CC[CH](CO)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c3ccc(OC)cc13
OpenEye OEToolkits 1.5.0CC[C@@H](CO)NC(=O)Cc1c(n(c2c1cc(cc2)OC)C(=O)c3ccc(cc3)Cl)C
CACTVS 3.341CC[C@@H](CO)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c3ccc(OC)cc13
OpenEye OEToolkits 1.5.0CCC(CO)NC(=O)Cc1c(n(c2c1cc(cc2)OC)C(=O)c3ccc(cc3)Cl)C
Name:2-[1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOL-3-YL]-N-[(1S)-1-(HYDROXYMETHYL)PROPYL]ACETAMIDE
ChEMBL: CHEMBL27784
DrugBank: DB07984
ZINC: ZINC000013441196
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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