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BioLiP

PDB CCD ID: S53
Number of entries in BioLiP: 3
Chemical formula: C32 H29 F N4 O2
InChI: InChI=1S/C32H29FN4O2/c1-22-12-13-24(33)21-28(22)39-32-29(31(38)36-18-16-34-17-19-36)26-14-15-35-27(20-23-8-4-2-5-9-23)30(26)37(32)25-10-6-3-7-11-25/h2-15,21,34H,16-20H2,1H3
InChIKey: UIBPLELQTBSRIZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c4c1ccnc(c1n(c2ccccc2)c4Oc3cc(F)ccc3C)Cc5ccccc5)N6CCNCC6
CACTVS 3.370Cc1ccc(F)cc1Oc2n(c3ccccc3)c4c(Cc5ccccc5)nccc4c2C(=O)N6CCNCC6
OpenEye OEToolkits 1.7.2Cc1ccc(cc1Oc2c(c3ccnc(c3n2c4ccccc4)Cc5ccccc5)C(=O)N6CCNCC6)F
Name:[7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenyl-1H-pyrrolo[2,3-c]pyridin-3-yl](piperazin-1-yl)methanone
ChEMBL: CHEMBL1825187
ZINC: ZINC000072181035
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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