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BioLiP

PDB CCD ID: VSG
Number of entries in BioLiP: 2
Chemical formula: C24 H25 N5 O
InChI: InChI=1S/C24H25N5O/c1-28-13-11-18(12-14-28)29-15-21(22-23(25)26-16-27-24(22)29)17-7-9-20(10-8-17)30-19-5-3-2-4-6-19/h2-10,15-16,18H,11-14H2,1H3,(H2,25,26,27)
InChIKey: BECDNGLTIXKWON-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O(c1ccccc1)c2ccc(cc2)c4cn(c3ncnc(N)c34)C5CCN(C)CC5
OpenEye OEToolkits 1.7.6CN1CCC(CC1)n2cc(c3c2ncnc3N)c4ccc(cc4)Oc5ccccc5
CACTVS 3.370CN1CCC(CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25
Name:7-(1-methylpiperidin-4-yl)-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
ZINC: ZINC000095921416
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)(download the PDF file).
  • 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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