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BioLiP Library

PDB CCD ID: 78J
Number of entries in BioLiP: 1
Chemical formula: C21 H30 N4 O2
InChI: InChI=1S/C21H30N4O2/c1-14-11-16-7-10-23-20(19(16)25-21(14)26)24-17-8-9-22-12-18(17)27-13-15-5-3-2-4-6-15/h7,10-11,15,17-18,22H,2-6,8-9,12-13H2,1H3,(H,23,24)(H,25,26)/t17-,18-/m1/s1
InChIKey: DQJOFVKRLCBKNO-QZTJIDSGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1=Cc2ccnc(c2NC1=O)NC3CCNCC3OCC4CCCCC4
CACTVS 3.385CC1=Cc2ccnc(N[CH]3CCNC[CH]3OCC4CCCCC4)c2NC1=O
CACTVS 3.385CC1=Cc2ccnc(N[C@@H]3CCNC[C@H]3OCC4CCCCC4)c2NC1=O
OpenEye OEToolkits 1.7.6CC1=Cc2ccnc(c2NC1=O)N[C@@H]3CCNC[C@H]3OCC4CCCCC4
Name:(3R,4R)-3-(cyclohexylmethoxy)piperidin-4-yl]amino}-3-methyl-1,2-dihydro-1,7-naphthyridin-2-one
ChEMBL: CHEMBL3590388
ZINC: ZINC000263620370
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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