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BioLiP

PDB CCD ID: 1C8
Number of entries in BioLiP: 1
Chemical formula: C20 H23 N7 O S
InChI: InChI=1S/C20H23N7OS/c1-3-15-19(28)25(2)16-10-22-20(24-18(16)27(15)13-6-4-5-7-13)26-9-8-21-17(26)14-11-29-12-23-14/h8-13,15H,3-7H2,1-2H3/t15-/m1/s1
InChIKey: HGHXLCCYGNWFLX-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC[CH]1N(C2CCCC2)c3nc(ncc3N(C)C1=O)n4ccnc4c5cscn5
CACTVS 3.370CC[C@H]1N(C2CCCC2)c3nc(ncc3N(C)C1=O)n4ccnc4c5cscn5
OpenEye OEToolkits 1.7.6CCC1C(=O)N(c2cnc(nc2N1C3CCCC3)n4ccnc4c5cscn5)C
OpenEye OEToolkits 1.7.6CC[C@@H]1C(=O)N(c2cnc(nc2N1C3CCCC3)n4ccnc4c5cscn5)C
ACDLabs 12.01O=C5N(c1c(nc(nc1)n2ccnc2c3ncsc3)N(C4CCCC4)C5CC)C
Name:(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-[2-(1,3-thiazol-4-yl)-1H-imidazol-1-yl]-7,8-dihydropteridin-6(5H)-one
ZINC: ZINC000095921025
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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