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BioLiP

PDB CCD ID: YUA
Number of entries in BioLiP: 4
Chemical formula: C32 H44 N2 O8 S
InChI: InChI=1S/C32H44N2O8S/c1-3-21(4-2)18-34(43(38,39)24-11-12-25-23(17-24)10-13-28(25)35)19-29(36)27(16-22-8-6-5-7-9-22)33-32(37)42-30-20-41-31-26(30)14-15-40-31/h5-9,11-12,17,21,26-31,35-36H,3-4,10,13-16,18-20H2,1-2H3,(H,33,37)/t26-,27-,28-,29+,30-,31+/m0/s1
InChIKey: FQRWTUJZERRDEY-NZHSYQGNSA-N
SMILES:
SoftwareSMILES
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)c4ccc5c(c4)CC[C@@H]5O
OpenEye OEToolkits 2.0.7CCC(CC)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc5c(c4)CCC5O
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)c4ccc5[C@@H](O)CCc5c4
CACTVS 3.385CCC(CC)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc5[CH](O)CCc5c4
ACDLabs 12.01OC1CCc2cc(ccc21)S(=O)(=O)N(CC(CC)CC)CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12
Name:(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{(2-ethylbutyl)[(1S)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl]amino}-3-hydroxy-1-phenylbutan-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).
  • 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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