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BioLiP

PDB CCD ID: S52
Number of entries in BioLiP: 2
Chemical formula: C25 H23 N3 O2
InChI: InChI=1S/C25H23N3O2/c29-24(27-17-15-26-16-18-27)23-21-13-7-8-14-22(21)28(19-9-3-1-4-10-19)25(23)30-20-11-5-2-6-12-20/h1-14,26H,15-18H2
InChIKey: PAQQZWUEZAUGRI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)n2c3ccccc3c(c2Oc4ccccc4)C(=O)N5CCNCC5
ACDLabs 12.01O=C(c4c1ccccc1n(c2ccccc2)c4Oc3ccccc3)N5CCNCC5
CACTVS 3.370O=C(N1CCNCC1)c2c(Oc3ccccc3)n(c4ccccc4)c5ccccc25
Name:2-phenoxy-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indole;
(2-Phenoxy-1-phenyl-1H-indol-3-yl)-piperazin-1-yl-methanone
ChEMBL: CHEMBL1235803
ZINC: ZINC000058655517
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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