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BioLiP

PDB CCD ID: WTP
Number of entries in BioLiP: 2
Chemical formula: C20 H27 Cl N6 O
InChI: InChI=1S/C20H27ClN6O/c1-26-8-10-27(11-9-26)16-6-4-15(5-7-16)24-20-23-14-18(21)19(25-20)22-13-17-3-2-12-28-17/h4-7,14,17H,2-3,8-13H2,1H3,(H2,22,23,24,25)/t17-/m1/s1
InChIKey: MMJSYUQCKWEFRW-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)NCC4CCCO4)Cl
CACTVS 3.385CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(NC[C@H]4CCCO4)n3)cc2
ACDLabs 12.01c1(nc(ncc1Cl)Nc3ccc(N2CCN(C)CC2)cc3)NCC4OCCC4
OpenEye OEToolkits 2.0.7CN1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)NC[C@H]4CCCO4)Cl
CACTVS 3.385CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(NC[CH]4CCCO4)n3)cc2
Name:5-chloro-N~2~-[4-(4-methylpiperazin-1-yl)phenyl]-N~4~-{[(2R)-oxolan-2-yl]methyl}pyrimidine-2,4-diamine
ChEMBL: CHEMBL3426891
ZINC: ZINC000223794853
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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