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BioLiP Library

PDB CCD ID: 7KF
Number of entries in BioLiP: 1
Chemical formula: C19 H24 N6 O
InChI: InChI=1S/C19H24N6O/c1-11-5-4-6-12(9-11)22-17-16-15(10-21-18(16)26)24-19(25-17)23-14-8-3-2-7-13(14)20/h4-6,9,13-14H,2-3,7-8,10,20H2,1H3,(H,21,26)(H2,22,23,24,25)/t13-,14+/m0/s1
InChIKey: VPNLOOYVNORYBV-UONOGXRCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cccc(c1)Nc2c3c(nc(n2)N[C@@H]4CCCC[C@@H]4N)CNC3=O
ACDLabs 12.01c4cc(Nc2c1c(CNC1=O)nc(n2)NC3C(CCCC3)N)cc(C)c4
OpenEye OEToolkits 2.0.6Cc1cccc(c1)Nc2c3c(nc(n2)NC4CCCCC4N)CNC3=O
CACTVS 3.385Cc1cccc(Nc2nc(N[CH]3CCCC[CH]3N)nc4CNC(=O)c24)c1
CACTVS 3.385Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)nc4CNC(=O)c24)c1
Name:2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-one
ChEMBL: CHEMBL3943295
ZINC: ZINC000117722816
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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