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BioLiP

PDB CCD ID: 9ES
Number of entries in BioLiP: 2
Chemical formula: C29 H36 Cl2 N8 O4
InChI: InChI=1S/C29H36Cl2N8O4/c1-6-25(40)35-20-14-18(39-12-10-38(7-2)11-13-39)8-9-19(20)34-23-16-24(33-17-32-23)37(3)29(41)36-28-26(30)21(42-4)15-22(43-5)27(28)31/h8-9,14-17H,6-7,10-13H2,1-5H3,(H,35,40)(H,36,41)(H,32,33,34)
InChIKey: HGJBVDYLOQVDMM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCC(=O)Nc1cc(ccc1Nc2cc(ncn2)N(C)C(=O)Nc3c(c(cc(c3Cl)OC)OC)Cl)N4CCN(CC4)CC
CACTVS 3.385CCN1CCN(CC1)c2ccc(Nc3cc(ncn3)N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)c(NC(=O)CC)c2
ACDLabs 12.01C1N(CCN(C1)c4ccc(Nc2ncnc(c2)N(C)C(Nc3c(c(OC)cc(c3Cl)OC)Cl)=O)c(NC(=O)CC)c4)CC
Name:N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](methyl)amino}pyrimidin-4-yl)amino]-5-(4-ethylpiperazin-1-yl)phenyl}propanamide
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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