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BioLiP

PDB CCD ID: SI9
Number of entries in BioLiP: 1
Chemical formula: C28 H40 Cu N6 O2 S
InChI: InChI=1S/C28H40N6O2S.Cu/c35-26(12-2-1-11-25-27-24(21-37-25)32-28(36)33-27)31-17-7-8-18-34(19-13-22-9-3-5-15-29-22)20-14-23-10-4-6-16-30-23;/h3-6,9-10,15-16,24-25,27H,1-2,7-8,11-14,17-21H2,(H,31,35)(H2,32,33,36);/t24-,25-,27-;/m0./s1
InChIKey: QOBKFHSZBSMICN-PBQYMGKRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5C1C[N]2(CCC3=CC=CC=[N]3[Cu]2[N]4=CC=CC=C41)CCCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6
CACTVS 3.385[Cu].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCCN(CCc3ccccn3)CCc4ccccn4
OpenEye OEToolkits 2.0.5C1C[N]2(CCC3=CC=CC=[N]3[Cu]2[N]4=CC=CC=C41)CCCCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6
CACTVS 3.385[Cu].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCCN(CCc3ccccn3)CCc4ccccn4
Name:[CuII(biot-bu-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)(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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