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BioLiP

PDB CCD ID: G2T
Number of entries in BioLiP: 2
Chemical formula: C26 H33 N2 O9 P S2
InChI: InChI=1S/C26H33N2O9PS2/c1-6-34-38(30,35-7-2)16-20-17-39-26(27-20)28-25(29)19-12-22(36-18(3)15-33-4)14-23(13-19)37-21-8-10-24(11-9-21)40(5,31)32/h8-14,17-18H,6-7,15-16H2,1-5H3,(H,27,28,29)/t18-/m0/s1
InChIKey: OQUMCVQSAWPKMT-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCO[P](=O)(Cc1csc(NC(=O)c2cc(O[CH](C)COC)cc(Oc3ccc(cc3)[S](C)(=O)=O)c2)n1)OCC
ACDLabs 12.01O=C(Nc1nc(CP(=O)(OCC)OCC)cs1)c1cc(Oc2ccc(cc2)S(C)(=O)=O)cc(OC(C)COC)c1
OpenEye OEToolkits 2.0.7CCOP(=O)(Cc1csc(n1)NC(=O)c2cc(cc(c2)OC(C)COC)Oc3ccc(cc3)S(=O)(=O)C)OCC
OpenEye OEToolkits 2.0.7CCOP(=O)(Cc1csc(n1)NC(=O)c2cc(cc(c2)O[C@@H](C)COC)Oc3ccc(cc3)S(=O)(=O)C)OCC
CACTVS 3.385CCO[P](=O)(Cc1csc(NC(=O)c2cc(O[C@@H](C)COC)cc(Oc3ccc(cc3)[S](C)(=O)=O)c2)n1)OCC
Name:diethyl {[2-(3-[4-(methanesulfonyl)phenoxy]-5-{[(2S)-1-methoxypropan-2-yl]oxy}benzamido)-1,3-thiazol-4-yl]methyl}phosphonate
ChEMBL: CHEMBL5091943
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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