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BioLiP Library

PDB CCD ID: T05
Number of entries in BioLiP: 2
Chemical formula: C24 H25 N3 O7 S
InChI: InChI=1S/C24H25N3O7S/c1-15-5-3-7-18(11-15)34-21-12-19(8-9-20(21)23(29)30)35(32,33)26-10-4-6-17(14-26)27-13-16(2)22(28)25-24(27)31/h3,5,7-9,11-13,17H,4,6,10,14H2,1-2H3,(H,29,30)(H,25,28,31)/t17-/m0/s1
InChIKey: HYOKWKXYBOKTDO-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cccc(c1)Oc2cc(ccc2C(=O)O)S(=O)(=O)N3CCC[C@@H](C3)N4C=C(C(=O)NC4=O)C
CACTVS 3.370Cc1cccc(Oc2cc(ccc2C(O)=O)[S](=O)(=O)N3CCC[CH](C3)N4C=C(C)C(=O)NC4=O)c1
OpenEye OEToolkits 1.7.6Cc1cccc(c1)Oc2cc(ccc2C(=O)O)S(=O)(=O)N3CCCC(C3)N4C=C(C(=O)NC4=O)C
ACDLabs 12.01O=S(=O)(c2cc(Oc1cc(ccc1)C)c(C(=O)O)cc2)N4CCCC(N3C=C(C(=O)NC3=O)C)C4
CACTVS 3.370Cc1cccc(Oc2cc(ccc2C(O)=O)[S](=O)(=O)N3CCC[C@@H](C3)N4C=C(C)C(=O)NC4=O)c1
Name:4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]sulfonyl}-2-(3-methylphenoxy)benzoic acid
ChEMBL: CHEMBL2331741
ZINC: ZINC000095590855
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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