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BioLiP

PDB CCD ID: 4DC
Number of entries in BioLiP: 1
Chemical formula: C18 H22 N2 O3 S2
InChI: InChI=1S/C18H22N2O3S2/c1-25(22,23)15-8-6-14(7-9-15)16(12-13-4-2-3-5-13)17(21)20-18-19-10-11-24-18/h6-11,13,16H,2-5,12H2,1H3,(H,19,20,21)/t16-/m1/s1
InChIKey: NEQSWPCDHDQINX-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[S](=O)(=O)c1ccc(cc1)[CH](CC2CCCC2)C(=O)Nc3sccn3
OpenEye OEToolkits 1.7.6CS(=O)(=O)c1ccc(cc1)C(CC2CCCC2)C(=O)Nc3nccs3
ACDLabs 12.01O=C(Nc1nccs1)C(c2ccc(cc2)S(=O)(=O)C)CC3CCCC3
OpenEye OEToolkits 1.7.6CS(=O)(=O)c1ccc(cc1)[C@@H](CC2CCCC2)C(=O)Nc3nccs3
CACTVS 3.370C[S](=O)(=O)c1ccc(cc1)[C@@H](CC2CCCC2)C(=O)Nc3sccn3
Name:(2R)-3-cyclopentyl-2-[4-(methylsulfonyl)phenyl]-N-(1,3-thiazol-2-yl)propanamide
ChEMBL: CHEMBL1096435
ZINC: ZINC000003817750
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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