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BioLiP

PDB CCD ID: R84
Number of entries in BioLiP: 1
Chemical formula: C29 H37 N3 O11 S
InChI: InChI=1S/C29H37N3O11S/c1-41-23-16-24(42-2)25(15-21(23)31-26(33)7-8-27(34)35)44(39,40)30-17-20-5-3-4-6-22(20)32-13-11-19(12-14-32)18-43-29(38)10-9-28(36)37/h3-6,15-16,19,30H,7-14,17-18H2,1-2H3,(H,31,33)(H,34,35)(H,36,37)
InChIKey: PRDHHOYRFMTLDT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(OC)c(cc1NC(=O)CCC(O)=O)[S](=O)(=O)NCc2ccccc2N3CCC(CC3)COC(=O)CCC(O)=O
ACDLabs 12.01O=C(O)CCC(=O)Nc1cc(c(OC)cc1OC)S(=O)(=O)NCc2ccccc2N3CCC(CC3)COC(=O)CCC(=O)O
OpenEye OEToolkits 1.9.2COc1cc(c(cc1NC(=O)CCC(=O)O)S(=O)(=O)NCc2ccccc2N3CCC(CC3)COC(=O)CCC(=O)O)OC
Name:4-{[1-(2-{[({5-[(3-carboxypropanoyl)amino]-2,4-dimethoxyphenyl}sulfonyl)amino]methyl}phenyl)piperidin-4-yl]methoxy}-4-oxobutanoic acid
ChEMBL: CHEMBL1951184
ZINC: ZINC000073279645
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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