SEQ2FUN

BioLiP

PDB CCD ID: 9CO
Number of entries in BioLiP: 1
Chemical formula: C39 H40 Co N8 O4 S
InChI: InChI=1S/C39H40N8O3S.Co.H2O/c48-36(20-2-1-16-32-37-31(26-51-32)46-38(49)47-37)43-24-11-25-50-39(33-17-5-8-23-42-33,34-18-9-14-29(44-34)27-12-3-6-21-40-27)35-19-10-15-30(45-35)28-13-4-7-22-41-28;;/h3-10,12-15,17-19,21-23,31-32,37H,1-2,11,16,20,24-26H2,(H,43,48)(H2,46,47,49);;1H2/q;+1;/p-1/t31-,32-,37-;;/m0../s1
InChIKey: NCFCRPQXVBNPES-LKZHLUJJSA-M
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C1C2C(C(S1)CCCCC(=O)NCCCOC34C5=[N]6C(=CC=C5)C7=[N]([Co]68([N]9=CC=CC=C9C1=CC=CC3=[N]81)([N]1=CC=CC=C41)[O])C=CC=C7)NC(=O)N2
CACTVS 3.385O.[Co].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCO[C@@](c3ccccn3)(c4cccc(n4)c5ccccn5)c6cccc(n6)c7ccccn7
CACTVS 3.385O.[Co].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCO[C](c3ccccn3)(c4cccc(n4)c5ccccn5)c6cccc(n6)c7ccccn7
OpenEye OEToolkits 2.0.6C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCO[C@]34C5=[N]6C(=CC=C5)C7=[N]([Co]68([N]9=CC=CC=C9C1=CC=CC3=[N]81)([N]1=CC=CC=C41)[O])C=CC=C7)NC(=O)N2
Name:[CoBr(appy)-Biot]Br
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).