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BioLiP

PDB CCD ID: WYF
Number of entries in BioLiP: 1
Chemical formula: C21 H18 N2 O5
InChI: InChI=1S/C21H18N2O5/c1-27-12-2-3-15-13(8-12)14(16-10-22-4-5-23(15)16)9-19-21(26)20-17(25)6-11(24)7-18(20)28-19/h2-3,6-9,22,24-25H,4-5,10H2,1H3/b19-9-
InChIKey: HUEDLQSVQCSQPS-OCKHKDLRSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1c5c(O)cc(O)cc5O/C1=C\c3c2cc(OC)ccc2n4c3CNCC4
OpenEye OEToolkits 1.7.0COc1ccc2c(c1)c(c3n2CCNC3)/C=C\4/C(=O)c5c(cc(cc5O4)O)O
CACTVS 3.370COc1ccc2n3CCNCc3c(C=C4Oc5cc(O)cc(O)c5C4=O)c2c1
OpenEye OEToolkits 1.7.0COc1ccc2c(c1)c(c3n2CCNC3)C=C4C(=O)c5c(cc(cc5O4)O)O
CACTVS 3.370COc1ccc2n3CCNCc3c(\C=C4/Oc5cc(O)cc(O)c5C4=O)c2c1
Name:(2Z)-4,6-dihydroxy-2-[(8-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indol-10-yl)methylidene]-1-benzofuran-3(2H)-one
ZINC: ZINC000043206121
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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