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BioLiP

PDB CCD ID: Y48
Number of entries in BioLiP: 1
Chemical formula: C21 H28 F3 N3 O8 S
InChI: InChI=1S/C21H28F3N3O8S/c1-10(2)5-16(27-21(31)35-9-12-6-14(23)15(24)8-13(12)22)19(29)26-17(20(30)36(32,33)34)7-11-3-4-25-18(11)28/h6,8,10-11,16-17,20,30H,3-5,7,9H2,1-2H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t11-,16-,17-,20-/m0/s1
InChIKey: UQJSPTNSSUFGMT-IREPMIDKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[CH](NC(=O)OCc1cc(F)c(F)cc1F)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O
CACTVS 3.385CC(C)C[C@H](NC(=O)OCc1cc(F)c(F)cc1F)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O
ACDLabs 12.01CC(C)CC(NC(=O)OCc1cc(F)c(F)cc1F)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S(=O)(=O)O)NC(=O)OCc2cc(c(cc2F)F)F
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCc2cc(c(cc2F)F)F
Name:(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[(2,4,5-trifluorophenyl)methoxy]carbonyl}-L-leucyl)amino]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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