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BioLiP

PDB CCD ID: 237
Number of entries in BioLiP: 1
Chemical formula: C26 H25 Cl F N3 O5 S
InChI: InChI=1S/C26H25ClFN3O5S/c1-36-19-14-23(31(15-19)26(33)29-18-10-8-17(27)9-11-18)25(32)30-22-12-7-16(13-21(22)28)20-5-3-4-6-24(20)37(2,34)35/h3-13,19,23H,14-15H2,1-2H3,(H,29,33)(H,30,32)/t19-,23-/m1/s1
InChIKey: QBTQRXKLWHEJQY-AUSIDOKSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COC1CC(N(C1)C(=O)Nc2ccc(cc2)Cl)C(=O)Nc3ccc(cc3F)c4ccccc4S(=O)(=O)C
OpenEye OEToolkits 1.5.0CO[C@@H]1C[C@@H](N(C1)C(=O)Nc2ccc(cc2)Cl)C(=O)Nc3ccc(cc3F)c4ccccc4S(=O)(=O)C
ACDLabs 10.04O=C(Nc1ccc(Cl)cc1)N4C(C(=O)Nc3ccc(c2ccccc2S(=O)(=O)C)cc3F)CC(OC)C4
CACTVS 3.341CO[CH]1C[CH](N(C1)C(=O)Nc2ccc(Cl)cc2)C(=O)Nc3ccc(cc3F)c4ccccc4[S](C)(=O)=O
CACTVS 3.341CO[C@@H]1C[C@@H](N(C1)C(=O)Nc2ccc(Cl)cc2)C(=O)Nc3ccc(cc3F)c4ccccc4[S](C)(=O)=O
Name:(2R,4R)-N~1~-(4-CHLOROPHENYL)-N~2~-[3-FLUORO-2'-(METHYLSULFONYL)BIPHENYL-4-YL]-4-METHOXYPYRROLIDINE-1,2-DICARBOXAMIDE
ChEMBL: CHEMBL1229814
ZINC: ZINC000003916351
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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