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BioLiP

PDB CCD ID: A1D8N
Number of entries in BioLiP: 2
Chemical formula: C17 H14 O5
InChI: InChI=1S/C17H14O5/c1-20-14-6-3-10(8-16(14)21-2)7-13-12-5-4-11(18)9-15(12)22-17(13)19/h3-9,18H,1-2H3/b13-7+
InChIKey: KVUMHWNFQMXDHG-NTUHNPAUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1OC)/C=C2/C(=O)Oc3cc(O)ccc23
CACTVS 3.385COc1ccc(cc1OC)C=C2C(=O)Oc3cc(O)ccc23
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)C=C2c3ccc(cc3OC2=O)O
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)/C=C/2\c3ccc(cc3OC2=O)O
Name:(3~{E})-3-[(3,4-dimethoxyphenyl)methylidene]-6-oxidanyl-1-benzofuran-2-one;
(2R,3S,4R,5R,6R)-6-((1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DIHYDROXYCYCLOHEXYLOXY)-5-AMINO-2-(AMINOMETHYL)-TETRAHYDRO-2H-PYRA N-3,4-DIOL;
NEOMYCIN A;
NEAMINE;
(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucoside;
(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-D-glucoside;
(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-glucoside
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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