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BioLiP

PDB CCD ID: 5B5
Number of entries in BioLiP: 2
Chemical formula: C31 H45 N3 O8 S
InChI: InChI=1S/C31H45N3O8S/c1-5-32-26-20-41-30-29(26)28(15-16-40-30)42-31(36)33-25(17-22-9-7-6-8-10-22)27(35)19-34(18-21(2)3)43(37,38)24-13-11-23(39-4)12-14-24/h6-14,21,25-30,32,35H,5,15-20H2,1-4H3,(H,33,36)/t25-,26-,27+,28-,29-,30-/m0/s1
InChIKey: FXVKEZICEPPSOS-BSEVETGLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN[CH]1CO[CH]2OCC[CH](OC(=O)N[CH](Cc3ccccc3)[CH](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)[CH]12
ACDLabs 12.01c4(ccc(S(=O)(N(CC(O)C(NC(OC1CCOC2OCC(C12)NCC)=O)Cc3ccccc3)CC(C)C)=O)cc4)OC
CACTVS 3.385CCN[C@H]1CO[C@@H]2OCC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)[C@H]12
OpenEye OEToolkits 1.9.2CCN[C@H]1CO[C@H]2[C@@H]1[C@H](CCO2)OC(=O)N[C@@H](Cc3ccccc3)[C@@H](CN(CC(C)C)S(=O)(=O)c4ccc(cc4)OC)O
OpenEye OEToolkits 1.9.2CCNC1COC2C1C(CCO2)OC(=O)NC(Cc3ccccc3)C(CN(CC(C)C)S(=O)(=O)c4ccc(cc4)OC)O
Name:(3R,3aS,4S,7aS)-3-(ethylamino)hexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
ZINC: ZINC000143721616
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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