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BioLiP

PDB CCD ID: RLY
Number of entries in BioLiP: 1
Chemical formula: C23 H30 N2 O5 S
InChI: InChI=1S/C23H30N2O5S/c1-6-25(7-2)31(27,28)18-9-10-19(17-13-23(26)24(3)15-17)20(14-18)16-8-11-21(29-4)22(12-16)30-5/h8-12,14,17H,6-7,13,15H2,1-5H3/t17-/m1/s1
InChIKey: CZOWHOAXNNGART-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN(CC)S(=O)(=O)c1ccc(c(c1)c2ccc(c(c2)OC)OC)C3CC(=O)N(C3)C
OpenEye OEToolkits 2.0.7CCN(CC)S(=O)(=O)c1ccc(c(c1)c2ccc(c(c2)OC)OC)[C@@H]3CC(=O)N(C3)C
ACDLabs 12.01c3(ccc(C1CN(C)C(C1)=O)c(c2cc(c(cc2)OC)OC)c3)S(N(CC)CC)(=O)=O
CACTVS 3.385CCN(CC)[S](=O)(=O)c1ccc([CH]2CN(C)C(=O)C2)c(c1)c3ccc(OC)c(OC)c3
CACTVS 3.385CCN(CC)[S](=O)(=O)c1ccc([C@H]2CN(C)C(=O)C2)c(c1)c3ccc(OC)c(OC)c3
Name:N,N-diethyl-3',4'-dimethoxy-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl][1,1'-biphenyl]-3-sulfonamide
ChEMBL: CHEMBL4777253
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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