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BioLiP

PDB CCD ID: G08
Number of entries in BioLiP: 6
Chemical formula: C28 H37 N3 O8 S
InChI: InChI=1S/C28H37N3O8S/c1-18(2)15-31(40(35,36)21-10-8-20(9-11-21)26(29)33)16-24(32)23(14-19-6-4-3-5-7-19)30-28(34)39-25-17-38-27-22(25)12-13-37-27/h3-11,18,22-25,27,32H,12-17H2,1-2H3,(H2,29,33)(H,30,34)/t22-,23-,24+,25-,27+/m0/s1
InChIKey: VYMACSGLMLFUSD-GAYSTUHSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(cc4)C(N)=O
CACTVS 3.370CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)C(N)=O
OpenEye OEToolkits 1.7.6CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)C(=O)N
OpenEye OEToolkits 1.7.6CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)C(=O)N
ACDLabs 12.01O=C(N)c1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4ccccc4
Name:(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-carbamoylphenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
ChEMBL: CHEMBL5271223
ZINC: ZINC000098208915
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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