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BioLiP

PDB CCD ID: SPI
Number of entries in BioLiP: 1
Chemical formula: C20 H23 N3 O7 S
InChI: InChI=1S/C20H23N3O7S/c1-29-16-7-9-17(10-8-16)31(27,28)23-12-11-22(13-18(23)19(24)21-26)20(25)30-14-15-5-3-2-4-6-15/h2-10,18,26H,11-14H2,1H3,(H,21,24)/t18-/m1/s1
InChIKey: DNGGPLKVDUPXFN-GOSISDBHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1ccc(cc1)S(=O)(=O)[N@@]2CCN(C[C@@H]2C(=O)NO)C(=O)OCc3ccccc3
OpenEye OEToolkits 1.5.0COc1ccc(cc1)S(=O)(=O)N2CCN(CC2C(=O)NO)C(=O)OCc3ccccc3
ACDLabs 10.04O=S(=O)(c1ccc(OC)cc1)N3C(C(=O)NO)CN(C(=O)OCc2ccccc2)CC3
CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)N2CCN(C[CH]2C(=O)NO)C(=O)OCc3ccccc3
CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)N2CCN(C[C@@H]2C(=O)NO)C(=O)OCc3ccccc3
Name:N-HYDROXY-1-(4-METHOXYPHENYL)SULFONYL-4-BENZYLOXYCARBONYL-PIPERAZINE-2-CARBOXAMIDE
DrugBank: DB04232
ZINC: ZINC000000580494
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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