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BioLiP

PDB CCD ID: 24F
Number of entries in BioLiP: 2
Chemical formula: C23 H30 N2 O7 S2
InChI: InChI=1S/C23H30N2O7S2/c1-4-31-18-7-5-16(6-8-18)19-9-10-20(33-19)34(29,30)24-21(22(26)27)17-11-13-25(14-12-17)23(28)32-15(2)3/h5-10,15,17,21,24H,4,11-14H2,1-3H3,(H,26,27)/t21-/m1/s1
InChIKey: GYETWAWIKBOMPE-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCOc1ccc(cc1)c2sc(cc2)[S](=O)(=O)N[C@H](C3CCN(CC3)C(=O)OC(C)C)C(O)=O
OpenEye OEToolkits 1.5.0CCOc1ccc(cc1)c2ccc(s2)S(=O)(=O)N[C@H](C3CCN(CC3)C(=O)OC(C)C)C(=O)O
CACTVS 3.341CCOc1ccc(cc1)c2sc(cc2)[S](=O)(=O)N[CH](C3CCN(CC3)C(=O)OC(C)C)C(O)=O
ACDLabs 10.04O=S(=O)(c2sc(c1ccc(OCC)cc1)cc2)NC(C(=O)O)C3CCN(C(=O)OC(C)C)CC3
OpenEye OEToolkits 1.5.0CCOc1ccc(cc1)c2ccc(s2)S(=O)(=O)NC(C3CCN(CC3)C(=O)OC(C)C)C(=O)O
Name:(2R)-({[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl}amino){1-[(1-methylethoxy)carbonyl]piperidin-4-yl}ethanoic acid
ChEMBL: CHEMBL466059
ZINC: ZINC000039193938
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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