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BioLiP

PDB CCD ID: MP6
Number of entries in BioLiP: 2
Chemical formula: C26 H29 N5 O
InChI: InChI=1S/C26H29N5O/c1-15(26(2,3)4)30-24-20-10-9-17(19-13-28-29-14-19)11-21(20)22-23(31-24)18(12-27-25(22)32)8-7-16-5-6-16/h8-16H,5-7H2,1-4H3,(H,28,29)(H,30,31)/b18-8+/t15-/m1/s1
InChIKey: LURVNNDHOKNBEC-RIEVCORGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[CH](Nc1nc2C(=CCC3CC3)C=NC(=O)c2c4cc(ccc14)c5c[nH]nc5)C(C)(C)C
OpenEye OEToolkits 1.7.0C[C@H](C(C)(C)C)Nc1c2ccc(cc2c3c(n1)C(=CCC4CC4)C=NC3=O)c5c[nH]nc5
CACTVS 3.370C[C@@H](Nc1nc2\C(=C\CC3CC3)C=NC(=O)c2c4cc(ccc14)c5c[nH]nc5)C(C)(C)C
ACDLabs 12.01O=C4N=C\C(=C/CC1CC1)c5nc(c3ccc(c2cnnc2)cc3c45)NC(C)C(C)(C)C
OpenEye OEToolkits 1.7.0CC(C(C)(C)C)Nc1c2ccc(cc2c3c(n1)C(=CCC4CC4)C=NC3=O)c5c[nH]nc5
Name:4-(2-cyclopropylethylidene)-9-(1H-pyrazol-4-yl)-6-{[(1R)-1,2,2-trimethylpropyl]amino}benzo[c][1,6]naphthyridin-1(4H)-one
ZINC: ZINC000058650751
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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