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BioLiP

PDB CCD ID: BBH
Number of entries in BioLiP: 2
Chemical formula: C19 H21 N3 O6 S
InChI: InChI=1S/C19H21N3O6S/c1-28-15-7-9-16(10-8-15)29(26,27)22-13-21(12-14-5-3-2-4-6-14)18(23)11-17(22)19(24)20-25/h2-10,17,25H,11-13H2,1H3,(H,20,24)/t17-/m1/s1
InChIKey: SUSMVCKSLVPRCL-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1ccc(cc1)S(=O)(=O)[N@]2CN(C(=O)C[C@@H]2C(=O)NO)Cc3ccccc3
OpenEye OEToolkits 1.5.0COc1ccc(cc1)S(=O)(=O)N2CN(C(=O)CC2C(=O)NO)Cc3ccccc3
CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)N2CN(Cc3ccccc3)C(=O)C[C@@H]2C(=O)NO
CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)N2CN(Cc3ccccc3)C(=O)C[CH]2C(=O)NO
ACDLabs 10.04O=S(=O)(c1ccc(OC)cc1)N3C(C(=O)NO)CC(=O)N(Cc2ccccc2)C3
Name:1-BENZYL-3-(4-METHOXY-BENZENESULFONYL)-6-OXO-HEXAHYDRO-PYRIMIDINE-4-CARBOXYLIC ACID HYDROXYAMIDE
ChEMBL: CHEMBL7390
DrugBank: DB04140
ZINC: ZINC000003821510
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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