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BioLiP

PDB CCD ID: G55
Number of entries in BioLiP: 2
Chemical formula: C27 H38 N2 O8 S
InChI: InChI=1S/C27H38N2O8S/c1-20(2)16-29(38(32,33)24-11-9-22(34-3)10-12-24)17-26(30)25(15-21-7-5-4-6-8-21)28-27(31)37-23-13-14-35-19-36-18-23/h4-12,20,23,25-26,30H,13-19H2,1-3H3,(H,28,31)/t23-,25+,26-/m1/s1
InChIKey: LEJNWIFUYPPOMU-DMTNHVFBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3CCOCOC3
OpenEye OEToolkits 1.5.0CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CCOCOC2)O)S(=O)(=O)c3ccc(cc3)OC
OpenEye OEToolkits 1.5.0CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@@H]2CCOCOC2)O)S(=O)(=O)c3ccc(cc3)OC
CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]3CCOCOC3
ACDLabs 10.04O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=O)OC2COCOCC2)Cc3ccccc3
Name:(5R)-1,3-dioxepan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate
ChEMBL: CHEMBL492254
ZINC: ZINC000042875645
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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