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BioLiP

PDB CCD ID: 41B
Number of entries in BioLiP: 2
Chemical formula: C22 H22 Cl F N4 O3
InChI: InChI=1S/C22H22ClFN4O3/c23-17-2-1-15(11-18(17)24)20(13-29)28-8-4-14(12-21(28)30)19-3-7-25-22(27-19)26-16-5-9-31-10-6-16/h1-4,7-8,11-12,16,20,29H,5-6,9-10,13H2,(H,25,26,27)/t20-/m1/s1
InChIKey: PGGLRAWFUJMQBN-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(c(cc1C(CO)N2C=CC(=CC2=O)c3ccnc(n3)NC4CCOCC4)F)Cl
OpenEye OEToolkits 1.9.2c1cc(c(cc1[C@@H](CO)N2C=CC(=CC2=O)c3ccnc(n3)NC4CCOCC4)F)Cl
ACDLabs 12.01Clc1ccc(cc1F)C(N2C(=O)C=C(C=C2)c3nc(ncc3)NC4CCOCC4)CO
CACTVS 3.385OC[C@@H](N1C=CC(=CC1=O)c2ccnc(NC3CCOCC3)n2)c4ccc(Cl)c(F)c4
CACTVS 3.385OC[CH](N1C=CC(=CC1=O)c2ccnc(NC3CCOCC3)n2)c4ccc(Cl)c(F)c4
Name:1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(tetrahydro-2H-pyran-4-ylamino)pyrimidin-4-yl]pyridin-2(1H)-one
ChEMBL: CHEMBL3409588
ZINC: ZINC000169701503
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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