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BioLiP

PDB CCD ID: IMJ
Number of entries in BioLiP: 5
Chemical formula: C23 H24 N4 O2
InChI: InChI=1S/C23H24N4O2/c1-15-19(18-6-4-5-7-20(18)27(15)3)14-26(2)22(29)11-8-16-12-17-9-10-21(28)25-23(17)24-13-16/h4-8,11-13H,9-10,14H2,1-3H3,(H,24,25,28)/b11-8+
InChIKey: PVNPCRMKZHRPEV-DHZHZOJOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CN(Cc1c(C)n(C)c2ccccc12)C(=O)C=Cc3cnc4NC(=O)CCc4c3
ACDLabs 12.01O=C2Nc1ncc(cc1CC2)\C=C\C(=O)N(C)Cc4c3ccccc3n(c4C)C
CACTVS 3.370CN(Cc1c(C)n(C)c2ccccc12)C(=O)\C=C\c3cnc4NC(=O)CCc4c3
OpenEye OEToolkits 1.7.0Cc1c(c2ccccc2n1C)CN(C)C(=O)/C=C/c3cc4c(nc3)NC(=O)CC4
OpenEye OEToolkits 1.7.0Cc1c(c2ccccc2n1C)CN(C)C(=O)C=Cc3cc4c(nc3)NC(=O)CC4
Name:(2E)-N-[(1,2-dimethyl-1H-indol-3-yl)methyl]-N-methyl-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)prop-2-enamide
ChEMBL: CHEMBL297636
ZINC: ZINC000000596507
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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