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BioLiP Library

PDB CCD ID: MZ3
Number of entries in BioLiP: 2
Chemical formula: C30 H31 F N2 O5 S2
InChI: InChI=1S/C30H31FN2O5S2/c1-21-26(14-7-15-27(21)31)30(35)32-28(17-22-9-4-3-5-10-22)29(34)20-33(19-24-12-8-16-39-24)40(36,37)25-13-6-11-23(18-25)38-2/h3-16,18,28-29,34H,17,19-20H2,1-2H3,(H,32,35)/t28-,29+/m0/s1
InChIKey: AXUYLLZCOSCKTG-URLMMPGGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1cccc(c1)[S](=O)(=O)N(C[CH](O)[CH](Cc2ccccc2)NC(=O)c3cccc(F)c3C)Cc4sccc4
CACTVS 3.341COc1cccc(c1)[S](=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cccc(F)c3C)Cc4sccc4
OpenEye OEToolkits 1.5.0Cc1c(cccc1F)C(=O)N[C@@H](Cc2ccccc2)[C@@H](C[N@](Cc3cccs3)S(=O)(=O)c4cccc(c4)OC)O
ACDLabs 10.04O=S(=O)(N(Cc1sccc1)CC(O)C(NC(=O)c2cccc(F)c2C)Cc3ccccc3)c4cccc(OC)c4
OpenEye OEToolkits 1.5.0Cc1c(cccc1F)C(=O)NC(Cc2ccccc2)C(CN(Cc3cccs3)S(=O)(=O)c4cccc(c4)OC)O
Name:N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[(3-METHOXYPHENYL)SULFONYL](2-THIENYLMETHYL)AMINO}PROPYL]-3-FLUORO-2-METHYLBENZAMIDE
ChEMBL: CHEMBL475279
ZINC: ZINC000016052445
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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