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BioLiP

PDB CCD ID: UJX
Number of entries in BioLiP: 1
Chemical formula: C19 H18 N2 O5
InChI: InChI=1S/C19H18N2O5/c1-3-25-19(24)17-16(12-5-4-8-20-10-12)14-7-6-13(23)9-15(14)26-18(17)21-11(2)22/h4-10,16,23H,3H2,1-2H3,(H,21,22)/t16-/m0/s1
InChIKey: GGBHINRNYAAYMX-INIZCTEOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOC(=O)C1=C(NC(C)=O)Oc2cc(O)ccc2[C@@H]1c3cccnc3
OpenEye OEToolkits 2.0.7CCOC(=O)C1=C(Oc2cc(ccc2C1c3cccnc3)O)NC(=O)C
OpenEye OEToolkits 2.0.7CCOC(=O)C1=C(Oc2cc(ccc2[C@@H]1c3cccnc3)O)NC(=O)C
CACTVS 3.385CCOC(=O)C1=C(NC(C)=O)Oc2cc(O)ccc2[CH]1c3cccnc3
Name: ethyl 2-acetamido-7-hydroxy-4-(pyridin-3-yl)-4H-chromene-3-carboxylate;
ethyl (4S)-2-acetamido-7-oxidanyl-4-pyridin-3-yl-4H-chromene-3-carboxylate;
ethyl 2-(acetylamino)-7-hydroxy-4-pyridin-3-yl-4H-chromene-3-carboxylate
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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