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BioLiP

PDB CCD ID: FQW
Number of entries in BioLiP: 4
Chemical formula: C20 H18 N4 O
InChI: InChI=1S/C20H18N4O/c21-20-23-18-16(19(25)24-20)15(12-11-13-7-3-1-4-8-13)17(22-18)14-9-5-2-6-10-14/h1-10H,11-12H2,(H4,21,22,23,24,25)
InChIKey: YBOPRCBPMVVKCJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1c2c(c(nc2N=C(N)N1)c3ccccc3)CCc4ccccc4
CACTVS 3.385NC1=Nc2[nH]c(c(CCc3ccccc3)c2C(=O)N1)c4ccccc4
OpenEye OEToolkits 1.9.2c1ccc(cc1)CCc2c3c([nH]c2c4ccccc4)N=C(NC3=O)N
Name:2-amino-5-phenethyl-6-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one
ChEMBL: CHEMBL3318816
ZINC: ZINC000222801484
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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