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BioLiP

PDB CCD ID: H0V
Number of entries in BioLiP: 4
Chemical formula: C14 H15 N5
InChI: InChI=1S/C14H15N5/c15-12-11-10(7-6-9-4-2-1-3-5-9)8-17-13(11)19-14(16)18-12/h1-5,8H,6-7H2,(H5,15,16,17,18,19)
InChIKey: MGQFVODICYACIT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1nc(N)c2c(CCc3ccccc3)c[nH]c2n1
ACDLabs 12.01n1c(c2c(nc1N)ncc2CCc3ccccc3)N
OpenEye OEToolkits 1.9.2c1ccc(cc1)CCc2c[nH]c3c2c(nc(n3)N)N
Name:5-phenethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
ChEMBL: CHEMBL3318804
ZINC: ZINC000222800688
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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