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BioLiP

PDB CCD ID: G5D
Number of entries in BioLiP: 1
Chemical formula: C21 H23 N7 O2
InChI: InChI=1S/C21H23N7O2/c1-2-23-20(30)14-3-5-15(6-4-14)25-21-24-10-8-18(26-21)27-12-17-11-16(27)13-28(17)19(29)7-9-22/h3-6,8,10,16-17H,2,7,11-13H2,1H3,(H,23,30)(H,24,25,26)/t16-,17-/m0/s1
InChIKey: YUJXKTRZTBIDCL-IRXDYDNUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCNC(=O)c1ccc(Nc2nccc(n2)N3C[C@@H]4C[C@H]3CN4C(=O)CC#N)cc1
CACTVS 3.385CCNC(=O)c1ccc(Nc2nccc(n2)N3C[CH]4C[CH]3CN4C(=O)CC#N)cc1
OpenEye OEToolkits 2.0.6CCNC(=O)c1ccc(cc1)Nc2nccc(n2)N3C[C@@H]4C[C@H]3CN4C(=O)CC#N
OpenEye OEToolkits 2.0.6CCNC(=O)c1ccc(cc1)Nc2nccc(n2)N3CC4CC3CN4C(=O)CC#N
ACDLabs 12.01N4(c1nc(ncc1)Nc2ccc(cc2)C(=O)NCC)C3CN(C(C3)C4)C(CC#N)=O
Name:4-({4-[(1S,4S)-5-(cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl}amino)-N-ethylbenzamide
ChEMBL: CHEMBL4519857
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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