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BioLiP

PDB CCD ID: P2B
Number of entries in BioLiP: 1
Chemical formula: C19 H19 N5 O2
InChI: InChI=1S/C19H19N5O2/c25-16-5-1-3-14(11-16)17-12-18(21-15-4-2-6-20-13-15)23-19(22-17)24-7-9-26-10-8-24/h1-6,11-13,25H,7-10H2,(H,21,22,23)
InChIKey: VPAXYWZGMCIWNR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Oc1cccc(c1)c2cc(Nc3cccnc3)nc(n2)N4CCOCC4
OpenEye OEToolkits 1.7.0c1cc(cc(c1)O)c2cc(nc(n2)N3CCOCC3)Nc4cccnc4
ACDLabs 12.01n2c(Nc1cccnc1)cc(nc2N3CCOCC3)c4cccc(O)c4
Name:3-[2-morpholin-4-yl-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol
ChEMBL: CHEMBL1290743
ZINC: ZINC000038792908
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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