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BioLiP Library

PDB CCD ID: FQ4
Number of entries in BioLiP: 2
Chemical formula: C29 H39 F N2 O8 S
InChI: InChI=1S/C29H39FN2O8S/c1-19(2)17-32(41(35,36)23-10-8-22(37-3)9-11-23)18-26(33)25(16-20-4-6-21(30)7-5-20)31-29(34)40-27-13-15-39-28-24(27)12-14-38-28/h4-11,19,24-28,33H,12-18H2,1-3H3,(H,31,34)/t24-,25-,26+,27-,28+/m0/s1
InChIKey: NIQHANOAJHWKET-AJIIGFCHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)CN(CC(C(Cc1ccc(cc1)F)NC(=O)OC2CCOC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)OC
OpenEye OEToolkits 2.0.6CC(C)CN(C[C@H]([C@H](Cc1ccc(cc1)F)NC(=O)O[C@H]2CCO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)OC
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(F)cc2)NC(=O)O[C@H]3CCO[C@H]4OCC[C@@H]34
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccc(F)cc2)NC(=O)O[CH]3CCO[CH]4OCC[CH]34
ACDLabs 12.01c1(OC)ccc(cc1)S(=O)(N(CC(C)C)CC(C(Cc2ccc(cc2)F)NC(=O)OC3CCOC4C3CCO4)O)=O
Name:(3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate

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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