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BioLiP

PDB CCD ID: QFI
Number of entries in BioLiP: 2
Chemical formula: C29 H41 N2 O12 P S
InChI: InChI=1S/C29H41N2O12PS/c1-19(2)15-31(45(37,38)23-10-8-21(39-3)9-11-23)16-26(32)25(14-20-4-6-22(7-5-20)42-18-44(34,35)36)30-29(33)43-27-17-41-28-24(27)12-13-40-28/h4-11,19,24-28,32H,12-18H2,1-3H3,(H,30,33)(H2,34,35,36)/t24-,25-,26+,27-,28+/m0/s1
InChIKey: VGMTVMSJTCIQMF-AJIIGFCHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccc(OC[P](O)(O)=O)cc2)NC(=O)O[CH]3CO[CH]4OCC[CH]34
ACDLabs 10.04O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4ccc(OCP(=O)(O)O)cc4
CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(OC[P](O)(O)=O)cc2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34
OpenEye OEToolkits 1.5.0CC(C)CN(CC(C(Cc1ccc(cc1)OCP(=O)(O)O)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)OC
OpenEye OEToolkits 1.5.0CC(C)C[N@@](C[C@H]([C@H](Cc1ccc(cc1)OCP(=O)(O)O)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)OC
Name:({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONIC ACID
ChEMBL: CHEMBL1235561
ZINC: ZINC000024854015
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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