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BioLiP

PDB CCD ID: 1D1
Number of entries in BioLiP: 1
Chemical formula: C18 H23 N5 O
InChI: InChI=1S/C18H23N5O/c1-3-14-18(24)22(2)15-11-20-16(13-9-6-10-19-13)21-17(15)23(14)12-7-4-5-8-12/h6,9-12,14,19H,3-5,7-8H2,1-2H3/t14-/m1/s1
InChIKey: DBHNCRPFJNHKDP-CQSZACIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC[C@@H]1C(=O)N(c2cnc(nc2N1C3CCCC3)c4ccc[nH]4)C
CACTVS 3.370CC[C@H]1N(C2CCCC2)c3nc(ncc3N(C)C1=O)c4[nH]ccc4
CACTVS 3.370CC[CH]1N(C2CCCC2)c3nc(ncc3N(C)C1=O)c4[nH]ccc4
ACDLabs 12.01O=C1N(c3cnc(nc3N(C1CC)C2CCCC2)c4cccn4)C
OpenEye OEToolkits 1.7.6CCC1C(=O)N(c2cnc(nc2N1C3CCCC3)c4ccc[nH]4)C
Name:(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(1H-pyrrol-2-yl)-7,8-dihydropteridin-6(5H)-one
ZINC: ZINC000095921023
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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