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BioLiP

PDB CCD ID: 1C7
Number of entries in BioLiP: 1
Chemical formula: C23 H26 N6 O
InChI: InChI=1S/C23H26N6O/c1-3-18-22(30)27(2)19-15-25-23(26-21(19)29(18)17-11-7-8-12-17)28-14-13-24-20(28)16-9-5-4-6-10-16/h4-6,9-10,13-15,17-18H,3,7-8,11-12H2,1-2H3/t18-/m1/s1
InChIKey: JMDRAMDTWLAOHD-GOSISDBHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCC1C(=O)N(c2cnc(nc2N1C3CCCC3)n4ccnc4c5ccccc5)C
ACDLabs 12.01O=C1N(c3cnc(nc3N(C1CC)C2CCCC2)n5ccnc5c4ccccc4)C
OpenEye OEToolkits 1.7.6CC[C@@H]1C(=O)N(c2cnc(nc2N1C3CCCC3)n4ccnc4c5ccccc5)C
CACTVS 3.370CC[CH]1N(C2CCCC2)c3nc(ncc3N(C)C1=O)n4ccnc4c5ccccc5
CACTVS 3.370CC[C@H]1N(C2CCCC2)c3nc(ncc3N(C)C1=O)n4ccnc4c5ccccc5
Name:(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(2-phenyl-1H-imidazol-1-yl)-7,8-dihydropteridin-6(5H)-one
ChEMBL: CHEMBL2401963
ZINC: ZINC000095921024
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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