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BioLiP

PDB CCD ID: IDN
Number of entries in BioLiP: 2
Chemical formula: C22 H22 N4 O2
InChI: InChI=1S/C22H22N4O2/c1-25-13-17(18-5-3-4-6-19(18)25)14-26(2)21(28)10-7-15-11-16-8-9-20(27)24-22(16)23-12-15/h3-7,10-13H,8-9,14H2,1-2H3,(H,23,24,27)/b10-7+
InChIKey: VAZMNDXVXVUKFY-JXMROGBWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cn1cc(c2c1cccc2)CN(C)C(=O)\C=C\c3cc4c(nc3)NC(=O)CC4
ACDLabs 10.04O=C2Nc1ncc(cc1CC2)\C=C\C(=O)N(C)Cc4c3ccccc3n(c4)C
OpenEye OEToolkits 1.5.0Cn1cc(c2c1cccc2)CN(C)C(=O)C=Cc3cc4c(nc3)NC(=O)CC4
CACTVS 3.341CN(Cc1cn(C)c2ccccc12)C(=O)C=Cc3cnc4NC(=O)CCc4c3
CACTVS 3.341CN(Cc1cn(C)c2ccccc12)C(=O)/C=C/c3cnc4NC(=O)CCc4c3
Name:(E)-N-METHYL-N-(1-METHYL-1H-INDOL-3-YLMETHYL)-3-(7-OXO-5,6,7,8-TETRAHYDRO-[1,8]NAPHTHYRIDIN-3-YL)-ACRYLAMIDE;
INDOLE NAPHTHYRIDINONE
ChEMBL: CHEMBL42208
DrugBank: DB01691
ZINC: ZINC000006815463
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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