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BioLiP

PDB CCD ID: DYP
Number of entries in BioLiP: 0
Chemical formula: C22 H28 N8 O
InChI: InChI=1S/C22H28N8O/c1-2-18(31)15-7-9-30(10-8-15)13-14-3-5-16(6-4-14)25-11-17-12-26-21-19(27-17)20(23)28-22(24)29-21/h3-6,12,15,25H,2,7-11,13H2,1H3,(H4,23,24,26,28,29)
InChIKey: DOEVVOHGRLMSRO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC(=O)C1CCN(CC1)Cc2ccc(cc2)NCc3cnc4c(n3)c(nc(n4)N)N
ACDLabs 10.04O=C(C4CCN(Cc3ccc(NCc1nc2c(nc1)nc(nc2N)N)cc3)CC4)CC
CACTVS 3.341CCC(=O)C1CCN(CC1)Cc2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2
Name:1-[1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZYL)PIPERIDIN-4-YL]PROPAN-1-ONE
ZINC: ZINC000016052359
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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