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BioLiP

PDB CCD ID: 7CR
Number of entries in BioLiP: 1
Chemical formula: C22 H23 Cl2 N3 O5
InChI: InChI=1S/C22H23Cl2N3O5/c23-16-9-14(10-17(24)12-16)13-31-22(30)27-7-5-26(6-8-27)4-3-19(28)15-1-2-18-20(11-15)32-21(29)25-18/h1-2,9-12,19,28H,3-8,13H2,(H,25,29)/t19-/m1/s1
InChIKey: JESONUJDGUUYLO-LJQANCHMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc2c(cc1[C@@H](CCN3CCN(CC3)C(=O)OCc4cc(cc(c4)Cl)Cl)O)OC(=O)N2
CACTVS 3.385O[CH](CCN1CCN(CC1)C(=O)OCc2cc(Cl)cc(Cl)c2)c3ccc4NC(=O)Oc4c3
CACTVS 3.385O[C@H](CCN1CCN(CC1)C(=O)OCc2cc(Cl)cc(Cl)c2)c3ccc4NC(=O)Oc4c3
OpenEye OEToolkits 2.0.6c1cc2c(cc1C(CCN3CCN(CC3)C(=O)OCc4cc(cc(c4)Cl)Cl)O)OC(=O)N2
Name:[3,5-bis(chloranyl)phenyl]methyl 4-[(3~{R})-3-oxidanyl-3-(2-oxidanylidene-3~{H}-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
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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