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BioLiP

PDB CCD ID: 31Y
Number of entries in BioLiP: 1
Chemical formula: C23 H23 N7 O
InChI: InChI=1S/C23H23N7O/c1-2-17(14-24-9-1)15-25-21-8-7-20-22(29-21)23(27-16-26-20)28-18-3-5-19(6-4-18)30-10-12-31-13-11-30/h1-9,14,16H,10-13,15H2,(H,25,29)(H,26,27,28)
InChIKey: DCLOYUQZPOKYDM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(cnc1)CNc2ccc3c(n2)c(ncn3)Nc4ccc(cc4)N5CCOCC5
CACTVS 3.385C1CN(CCO1)c2ccc(Nc3ncnc4ccc(NCc5cccnc5)nc34)cc2
ACDLabs 12.01n1cccc(c1)CNc5nc2c(ncnc2Nc4ccc(N3CCOCC3)cc4)cc5
Name:N~4~-[4-(morpholin-4-yl)phenyl]-N~6~-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidine-4,6-diamine
ChEMBL: CHEMBL3298264
ZINC: ZINC000098208380
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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