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BioLiP

PDB CCD ID: PVP
Number of entries in BioLiP: 1
Chemical formula: C16 H20 Cl N5 O
InChI: InChI=1S/C16H20ClN5O/c1-12-14(17)16(22-8-6-21(7-9-22)10-11-23)20-15(19-12)13-4-2-3-5-18-13/h2-5,23H,6-11H2,1H3
InChIKey: NLGYGVCRRXIJRR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1nc(nc(N2CCN(CCO)CC2)c1Cl)c3ccccn3
OpenEye OEToolkits 1.7.6Cc1c(c(nc(n1)c2ccccn2)N3CCN(CC3)CCO)Cl
ACDLabs 12.01Clc2c(nc(nc2N1CCN(CCO)CC1)c3ncccc3)C
Name:2-{4-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]piperazin-1-yl}ethanol
ChEMBL: CHEMBL460432
ZINC: ZINC000019924596
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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