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BioLiP

PDB CCD ID: FWI
Number of entries in BioLiP: 3
Chemical formula: C23 H38 N4 O10 S
InChI: InChI=1S/C23H38N4O10S/c1-13(2)8-16(26-21(31)36-12-14-10-27(11-14)22(32)37-23(3,4)5)19(29)25-17(20(30)38(33,34)35)9-15-6-7-24-18(15)28/h6-7,13-17,20,30H,8-12H2,1-5H3,(H,24,28)(H,25,29)(H,26,31)(H,33,34,35)/t15-,16-,17-,20?/m0/s1
InChIKey: WDYXMIZDWOFVQK-HTCLRFROSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[CH](NC(=O)OCC1CN(C1)C(=O)OC(C)(C)C)C(=O)N[CH](C[CH]2C=CNC2=O)[CH](O)[S](O)(=O)=O
CACTVS 3.385CC(C)C[C@H](NC(=O)OCC1CN(C1)C(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]2C=CNC2=O)[C@H](O)[S](O)(=O)=O
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1C=CNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CN(C2)C(=O)OC(C)(C)C
ACDLabs 12.01CC(C)(C)OC(=O)N1CC(COC(=O)NC(CC(C)C)C(=O)NC(CC2C=CNC2=O)C(O)S(=O)(=O)O)C1
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1C=CNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CN(C2)C(=O)OC(C)(C)C
Name:(1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid
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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