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BioLiP Library

PDB CCD ID: AE6
Number of entries in BioLiP: 2
Chemical formula: C23 H19 N3 O3
InChI: InChI=1S/C23H19N3O3/c1-14-18-4-2-3-5-19(18)29-22(14)17-12-26(13-17)21(28)9-6-15-10-16-7-8-20(27)25-23(16)24-11-15/h2-11,17H,12-13H2,1H3,(H,24,25,27)/b9-6+
InChIKey: WOXLILFJNITQHB-RMKNXTFCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2ccccc2oc1C3CN(C3)C(=O)C=Cc4cc5c(nc4)NC(=O)C=C5
OpenEye OEToolkits 1.7.6Cc1c2ccccc2oc1C3CN(C3)C(=O)/C=C/c4cc5c(nc4)NC(=O)C=C5
ACDLabs 12.01O=C2C=Cc1cc(cnc1N2)\C=C\C(=O)N5CC(c4oc3ccccc3c4C)C5
CACTVS 3.370Cc1c(oc2ccccc12)[CH]3CN(C3)C(=O)C=Cc4cnc5NC(=O)C=Cc5c4
CACTVS 3.370Cc1c(oc2ccccc12)[C@H]3CN(C3)C(=O)\C=C\c4cnc5NC(=O)C=Cc5c4
Name:6-{(1E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-en-1-yl}-1,8-naphthyridin-2(1H)-one
ZINC: ZINC000098208643
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)(download the PDF file).
  • 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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