SEQ2FUN

BioLiP

PDB CCD ID: CU6
Number of entries in BioLiP: 2
Chemical formula: C26 H36 Cu N6 O4 S
InChI: InChI=1S/C26H36N6O2S.Cu.2H2O/c33-24(10-2-1-9-23-25-22(19-35-23)30-26(34)31-25)29-15-18-32(16-11-20-7-3-5-13-27-20)17-12-21-8-4-6-14-28-21;;;/h3-8,13-14,22-23,25H,1-2,9-12,15-19H2,(H,29,33)(H2,30,31,34);;2*1H2/q;+2;;/p-2/t22-,23-,25-;;;/m0.../s1
InChIKey: PYLITGZJEGACDE-GPELIKAGSA-L
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4)([O])[O])CCNC(=O)CCCCC5C6C(CS5)NC(=O)N6
CACTVS 3.385O.O.[Cu].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCN(CCc3ccccn3)CCc4ccccn4
OpenEye OEToolkits 2.0.5C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4)([O])[O])CCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6
CACTVS 3.385O.O.[Cu].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCN(CCc3ccccn3)CCc4ccccn4
Name:[CuII(biot-et-dpea)]2+
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).