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BioLiP

PDB CCD ID: SI4
Number of entries in BioLiP: 1
Chemical formula: C27 H38 Cu N6 O2 S
InChI: InChI=1S/C27H38N6O2S.Cu/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;/h3-6,8-9,14-15,23-24,26H,1-2,7,10-13,16-20H2,(H,30,34)(H2,31,32,35);/t23-,24-,26-;/m0./s1
InChIKey: NPWCVTSEWPDIKA-PEOCGFDUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385[Cu].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCN(CCc3ccccn3)CCc4ccccn4
OpenEye OEToolkits 2.0.5C1C[N]2(CCC3=CC=CC=[N]3[Cu]2[N]4=C1C=CC=C4)CCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6
OpenEye OEToolkits 2.0.5C1C[N]2(CCC3=CC=CC=[N]3[Cu]2[N]4=C1C=CC=C4)CCCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6
CACTVS 3.385[Cu].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCN(CCc3ccccn3)CCc4ccccn4
Name:[CuII(biot-pr-dpea)]2+
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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