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BioLiP

PDB CCD ID: R8L
Number of entries in BioLiP: 1
Chemical formula: C15 H17 N O5
InChI: InChI=1S/C15H17NO5/c1-2-11(20-15(16)19)14-13(21-14)10-6-4-3-5-9(10)7-8-12(17)18/h3-8,11,13-14H,2H2,1H3,(H2,16,19)(H,17,18)/b8-7+/t11-,13-,14+/m1/s1
InChIKey: APIHDLCQFHISLU-PQPVHHHVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(C1C(O1)c2ccccc2C=CC(=O)O)OC(=O)N
OpenEye OEToolkits 2.0.7CC[C@H]([C@H]1[C@H](O1)c2ccccc2/C=C/C(=O)O)OC(=O)N
CACTVS 3.385CC[CH](OC(N)=O)[CH]1O[CH]1c2ccccc2C=CC(O)=O
CACTVS 3.385CC[C@@H](OC(N)=O)[C@@H]1O[C@@H]1c2ccccc2\C=C\C(O)=O
Name:(E)-3-[2-[(2R,3S)-3-[(1R)-1-aminocarbonyloxypropyl]oxiran-2-yl]phenyl]prop-2-enoic 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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