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BioLiP

PDB CCD ID: CKD
Number of entries in BioLiP: 2
Chemical formula: C33 H32 F3 N3 O3 S
InChI: InChI=1S/C33H32F3N3O3S/c34-25-13-9-23(10-14-25)30(24-11-15-26(35)16-12-24)21-33(40)38-32-8-4-7-31(36)29(32)18-17-27-22-37-19-20-39(27)43(41,42)28-5-2-1-3-6-28/h1-16,27,30,37H,17-22H2,(H,38,40)/t27-/m0/s1
InChIKey: QQUFYXWRXCEMDE-MHZLTWQESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C1(N(CCNC1)S(c2ccccc2)(=O)=O)CCc3c(cccc3NC(=O)CC(c4ccc(cc4)F)c5ccc(F)cc5)F
OpenEye OEToolkits 2.0.6c1ccc(cc1)S(=O)(=O)N2CCNC[C@@H]2CCc3c(cccc3F)NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F
CACTVS 3.385Fc1ccc(cc1)C(CC(=O)Nc2cccc(F)c2CC[CH]3CNCCN3[S](=O)(=O)c4ccccc4)c5ccc(F)cc5
OpenEye OEToolkits 2.0.6c1ccc(cc1)S(=O)(=O)N2CCNCC2CCc3c(cccc3F)NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F
CACTVS 3.385Fc1ccc(cc1)C(CC(=O)Nc2cccc(F)c2CC[C@H]3CNCCN3[S](=O)(=O)c4ccccc4)c5ccc(F)cc5
Name:(S)-N-(3-fluoro-2-(2-(1-(phenylsulfonyl)piperazin-2-yl)ethyl)phenyl)-3,3-bis(4-fluorophenyl)propanamide
ChEMBL: CHEMBL4163713
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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