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BioLiP

PDB CCD ID: O1Y
Number of entries in BioLiP: 3
Chemical formula: C22 H24 Cl2 N8 O5
InChI: InChI=1S/C22H24Cl2N8O5/c1-5-17(34)27-12-10-32(6-7-33)30-21(12)28-15-9-16(26-11-25-15)31(2)22(35)29-20-18(23)13(36-3)8-14(37-4)19(20)24/h5,8-11,33H,1,6-7H2,2-4H3,(H,27,34)(H,29,35)(H,25,26,28,30)
InChIKey: HSSHOHYWEFZQKI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(c1cc(ncn1)Nc2c(cn(n2)CCO)NC(=O)C=C)C(=O)Nc3c(c(cc(c3Cl)OC)OC)Cl
CACTVS 3.385COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3nn(CCO)cc3NC(=O)C=C)ncn2)c1Cl
ACDLabs 12.01c3(c(c(NC(N(c2cc(Nc1c(NC(/C=C)=O)cn(CCO)n1)ncn2)C)=O)c(Cl)c(c3)OC)Cl)OC
Name:N-{3-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](methyl)amino}pyrimidin-4-yl)amino]-1-(2-hydroxyethyl)-1H-pyrazol-4-yl}prop-2-enamide
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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