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BioLiP

PDB CCD ID: 2SH
Number of entries in BioLiP: 1
Chemical formula: C21 H25 Cl F N5 O3
InChI: InChI=1S/C21H25ClFN5O3/c22-16-9-13(1-2-17(16)23)19(12-29)27-21(30)28-6-3-14-10-24-20(26-18(14)11-28)25-15-4-7-31-8-5-15/h1-2,9-10,15,19,29H,3-8,11-12H2,(H,27,30)(H,24,25,26)/t19-/m1/s1
InChIKey: QTZUMCMRRPENJM-LJQANCHMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[C@@H](NC(=O)N1CCc2cnc(NC3CCOCC3)nc2C1)c4ccc(F)c(Cl)c4
OpenEye OEToolkits 1.7.6c1cc(c(cc1[C@@H](CO)NC(=O)N2CCc3cnc(nc3C2)NC4CCOCC4)Cl)F
CACTVS 3.385OC[CH](NC(=O)N1CCc2cnc(NC3CCOCC3)nc2C1)c4ccc(F)c(Cl)c4
ACDLabs 12.01Fc1ccc(cc1Cl)C(NC(=O)N3Cc2nc(ncc2CC3)NC4CCOCC4)CO
OpenEye OEToolkits 1.7.6c1cc(c(cc1C(CO)NC(=O)N2CCc3cnc(nc3C2)NC4CCOCC4)Cl)F
Name:N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(tetrahydro-2H-pyran-4-ylamino)-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxamide
ChEMBL: CHEMBL3298414
ZINC: ZINC000098208260
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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