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BioLiP

PDB CCD ID: NJ1
Number of entries in BioLiP: 4
Chemical formula: C31 H44 N2 O9 S
InChI: InChI=1S/C31H44N2O9S/c1-3-21(4-2)17-33(43(38,39)24-12-10-23(11-13-24)28(36)19-34)18-27(35)26(16-22-8-6-5-7-9-22)32-31(37)42-29-20-41-30-25(29)14-15-40-30/h5-13,21,25-30,34-36H,3-4,14-20H2,1-2H3,(H,32,37)/t25-,26-,27+,28-,29-,30+/m0/s1
InChIKey: MUFRSZQYYJFBJT-YKDYVCSNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(CC)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(cc4)[CH](O)CO
OpenEye OEToolkits 2.0.7CCC(CC)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@H](CO)O
CACTVS 3.385CCC(CC)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@@H](O)CO
ACDLabs 12.01C(C(Cc1ccccc1)NC(OC2C3C(OC2)OCC3)=O)(CN(CC(CC)CC)S(c4ccc(cc4)C(CO)O)(=O)=O)O
OpenEye OEToolkits 2.0.7CCC(CC)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)C(CO)O
Name:(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate
ChEMBL: CHEMBL4563518
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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