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BioLiP

PDB CCD ID: S2I
Number of entries in BioLiP: 2
Chemical formula: C22 H25 N5 O
InChI: InChI=1S/C22H25N5O/c28-15-5-12-24-20-16-21(26-22(25-20)19-8-3-4-11-23-19)27-13-9-17-6-1-2-7-18(17)10-14-27/h1-4,6-8,11,16,28H,5,9-10,12-15H2,(H,24,25,26)
InChIKey: XLIJLZCIQJERJQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OCCCNc1cc(nc(n1)c2ccccn2)N3CCc4ccccc4CC3
OpenEye OEToolkits 1.7.6c1ccc2c(c1)CCN(CC2)c3cc(nc(n3)c4ccccn4)NCCCO
Name:3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propan-1-ol
ZINC: ZINC000230586442
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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