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BioLiP

PDB CCD ID: I0M
Number of entries in BioLiP: 1
Chemical formula: C27 H32 Cl2 N6 O4
InChI: InChI=1S/C27H30Cl2N6O4/c1-33-4-6-35(7-5-33)27-30-13-23(14-31-27)39-25-9-18(15-34-3-2-22(16-34)38-17-26(36)37)8-24(32-25)19-10-20(28)12-21(29)11-19/h8-14,22H,2-7,15-17H2,1H3,(H,36,37)/p+2/t22-/m0/s1
InChIKey: NPVPASPENGAFSC-QFIPXVFZSA-P
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[NH+]1CCN(CC1)c2ncc(cn2)Oc3cc(cc(n3)c4cc(cc(c4)Cl)Cl)C[NH+]5CC[C@@H](C5)OCC(=O)O
OpenEye OEToolkits 2.0.7C[NH+]1CCN(CC1)c2ncc(cn2)Oc3cc(cc(n3)c4cc(cc(c4)Cl)Cl)C[NH+]5CCC(C5)OCC(=O)O
CACTVS 3.385C[NH+]1CCN(CC1)c2ncc(Oc3cc(C[NH+]4CC[C@@H](C4)OCC(O)=O)cc(n3)c5cc(Cl)cc(Cl)c5)cn2
CACTVS 3.385C[NH+]1CCN(CC1)c2ncc(Oc3cc(C[NH+]4CC[CH](C4)OCC(O)=O)cc(n3)c5cc(Cl)cc(Cl)c5)cn2
Name:2-[(3S)-1-[[2-[3,5-bis(chloranyl)phenyl]-6-[2-(4-methylpiperazin-4-ium-1-yl)pyrimidin-5-yl]oxy-pyridin-4-yl]methyl]pyrrolidin-1-ium-3-yl]oxyethanoic acid
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)(download the PDF file).
  • 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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