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BioLiP

PDB CCD ID: S31
Number of entries in BioLiP: 1
Chemical formula: C27 H39 Cu N9 O3 S
InChI: InChI=1S/C27H38N6O2S.Cu.HN3.H2O/c34-25(11-2-1-10-24-26-23(20-36-24)31-27(35)32-26)30-16-7-17-33(18-12-21-8-3-5-14-28-21)19-13-22-9-4-6-15-29-22;;1-3-2;/h3-6,8-9,14-15,23-24,26H,1-2,7,10-13,16-20H2,(H,30,34)(H2,31,32,35);;1H;1H2/q;+2;-1;/p-1/t23-,24-,26-;;;/m0.../s1
InChIKey: PEDLMSAQKQLGPS-RGZPRUOZSA-M
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4)(N=[N+]=[NH-])[O])CCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6
CACTVS 3.385O.[Cu]N=[N+]=[NH-].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCN(CCc3ccccn3)CCc4ccccn4
CACTVS 3.385O.[Cu]N=[N+]=[NH-].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCN(CCc3ccccn3)CCc4ccccn4
OpenEye OEToolkits 2.0.6C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4)(N=[N+]=[NH-])[O])CCCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6
Name:[N-(3-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}propyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide](azido)(hydroxy)copper
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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