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BioLiP

PDB CCD ID: QAZ
Number of entries in BioLiP: 1
Chemical formula: C21 H29 N5 O2
InChI: InChI=1S/C21H29N5O2/c1-13-11-14-7-10-23-19(18(14)26-20(13)27)25-17-8-9-22-12-16(17)21(28)24-15-5-3-2-4-6-15/h7,10-11,15-17,22H,2-6,8-9,12H2,1H3,(H,23,25)(H,24,28)(H,26,27)/t16-,17-/m1/s1
InChIKey: IKBQHNYWAGFECR-IAGOWNOFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=Cc2ccnc(c2NC1=O)N[C@@H]3CCNC[C@H]3C(=O)NC4CCCCC4
CACTVS 3.385CC1=Cc2ccnc(N[C@@H]3CCNC[C@H]3C(=O)NC4CCCCC4)c2NC1=O
OpenEye OEToolkits 2.0.7CC1=Cc2ccnc(c2NC1=O)NC3CCNCC3C(=O)NC4CCCCC4
CACTVS 3.385CC1=Cc2ccnc(N[CH]3CCNC[CH]3C(=O)NC4CCCCC4)c2NC1=O
Name:(3R,4R)-N-cyclohexyl-4-((3-methyl-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl)amino)piperidine-3-carboxamide;
(3~{R},4~{R})-~{N}-cyclohexyl-4-[(3-methyl-2-oxidanylidene-1~{H}-1,7-naphthyridin-8-yl)amino]piperidine-3-carboxamide
ChEMBL: CHEMBL4787240
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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