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BioLiP

PDB CCD ID: 1Y3
Number of entries in BioLiP: 0
Chemical formula: C10 H18 N2 O3
InChI: InChI=1S/C10H18N2O3/c1-2-15-8-3-7-4-11-9(10(13)14)6-12(7)5-8/h7-9,11H,2-6H2,1H3,(H,13,14)/t7-,8-,9+/m1/s1
InChIKey: RUIXSDBBRZPFFB-HLTSFMKQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCO[CH]1C[CH]2CN[CH](CN2C1)C(O)=O
ACDLabs 12.01O=C(O)C1NCC2N(C1)CC(OCC)C2
CACTVS 3.385CCO[C@@H]1C[C@@H]2CN[C@@H](CN2C1)C(O)=O
OpenEye OEToolkits 1.7.6CCOC1CC2CNC(CN2C1)C(=O)O
OpenEye OEToolkits 1.7.6CCO[C@@H]1C[C@@H]2CN[C@@H](CN2C1)C(=O)O
Name:(3S,7R,8aR)-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-carboxylic acid
ZINC: ZINC000098208055
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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