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BioLiP

PDB CCD ID: 19P
Number of entries in BioLiP: 1
Chemical formula: C24 H26 N6 O3
InChI: InChI=1S/C24H26N6O3/c1-14-4-5-16(12-25-14)18-6-7-19-21(27-18)22-20(13-26-19)28(3)24(33)30(22)17-8-10-29(11-9-17)23(32)15(2)31/h4-7,12-13,15,17,31H,8-11H2,1-3H3/t15-/m0/s1
InChIKey: GACQNUHFDBEIQH-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ccc(cn1)c2ccc3c(n2)c4c(cn3)N(C(=O)N4C5CCN(CC5)C(=O)C(C)O)C
OpenEye OEToolkits 1.7.6Cc1ccc(cn1)c2ccc3c(n2)c4c(cn3)N(C(=O)N4C5CCN(CC5)C(=O)[C@H](C)O)C
CACTVS 3.370C[CH](O)C(=O)N1CC[CH](CC1)N2C(=O)N(C)c3cnc4ccc(nc4c23)c5ccc(C)nc5
CACTVS 3.370C[C@H](O)C(=O)N1CC[C@@H](CC1)N2C(=O)N(C)c3cnc4ccc(nc4c23)c5ccc(C)nc5
ACDLabs 12.01O=C(N5CCC(N3C(=O)N(c2cnc1ccc(nc1c23)c4ccc(nc4)C)C)CC5)C(O)C
Name:1-{1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl}-3-methyl-8-(6-methylpyridin-3-yl)-1,3-dihydro-2H-imidazo[4,5-c][1,5]naphthyridin-2-one
ChEMBL: CHEMBL2331664
ZINC: ZINC000068245474
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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