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BioLiP

PDB CCD ID: CP8
Number of entries in BioLiP: 1
Chemical formula: C19 H20 N2 O4 S
InChI: InChI=1S/C19H20N2O4S/c1-20-17-8-7-15(9-16(17)13-26(20,23)24)18-11-21(19(22)12-25-18)10-14-5-3-2-4-6-14/h2-9,18H,10-13H2,1H3/t18-/m1/s1
InChIKey: CIUMOGWIMXNXSQ-GOSISDBHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[N@@]1c2ccc(cc2CS1(=O)=O)[C@H]3CN(C(=O)CO3)Cc4ccccc4
CACTVS 3.341CN1c2ccc(cc2C[S]1(=O)=O)[CH]3CN(Cc4ccccc4)C(=O)CO3
ACDLabs 10.04O=C2N(Cc1ccccc1)CC(OC2)c3cc4c(cc3)N(C)S(=O)(=O)C4
OpenEye OEToolkits 1.5.0CN1c2ccc(cc2CS1(=O)=O)C3CN(C(=O)CO3)Cc4ccccc4
CACTVS 3.341CN1c2ccc(cc2C[S]1(=O)=O)[C@H]3CN(Cc4ccccc4)C(=O)CO3
Name:2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL) ETHYL-4-(4'-ETHOXY [1,1'-BIPHENYL]-4-YL)-4-OXOBUTANOIC ACID;
CP-271485;
(6R)-4-BENZYL-6-(1-METHYL-2,2-DIOXIDO-1,3-DIHYDRO-2,1-BENZISOTHIAZOL-5-YL)MORPHOLIN-3-ONE
DrugBank: DB02118
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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