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BioLiP

PDB CCD ID: TJG
Number of entries in BioLiP: 2
Chemical formula: C21 H27 N3 O2
InChI: InChI=1S/C21H27N3O2/c1-21(2,26)16-6-8-17(9-7-16)23-20(25)15-11-14-5-10-18(13-3-4-13)24-19(14)22-12-15/h5,10-13,16-17,26H,3-4,6-9H2,1-2H3,(H,23,25)/t16-,17-
InChIKey: VEKOTFOGNGVLSE-QAQDUYKDSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c4c(C(NC1CCC(C(C)(O)C)CC1)=O)cc3ccc(C2CC2)nc3n4
CACTVS 3.385CC(C)(O)[CH]1CC[CH](CC1)NC(=O)c2cnc3nc(ccc3c2)C4CC4
CACTVS 3.385CC(C)(O)[C@H]1CC[C@@H](CC1)NC(=O)c2cnc3nc(ccc3c2)C4CC4
OpenEye OEToolkits 2.0.7CC(C)(C1CCC(CC1)NC(=O)c2cc3ccc(nc3nc2)C4CC4)O
Name:7-cyclopropyl-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-1,8-naphthyridine-3-carboxamide
ChEMBL: CHEMBL5285108
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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