SEQ2FUN

BioLiP

PDB CCD ID: OLS
Number of entries in BioLiP: 1
Chemical formula: C33 H41 Co4 N7 O12 S
InChI: InChI=1S/C13H21N3O4S.4C5H5N.4Co.4H2O.4O/c17-10(14-6-5-11(18)19)4-2-1-3-9-12-8(7-21-9)15-13(20)16-12;4*1-2-4-6-5-3-1;;;;;;;;;;;;/h8-9,11-12H,1-7H2,(H,14,17)(H2,15,16,20);4*1-5H;;;;;4*1H2;;;;/q-2;;;;;;3*+2;;;;;;;;/p-4/t8-,9-,12-;;;;;;;;;;;;;;;;/m0................/s1
InChIKey: NCRQDMYNPQXLIW-VNIQYHKJSA-J
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C1C2C(C(S1)CCCCC(=O)NCCC3O[Co]45(O6[Co]7(O4[Co]8(O3)(O7[Co]6(O58)([N]9=CC=CC=C9)([O])[O])([N]1=CC=CC=C1)[O])[N]1=CC=CC=C1)([N]1=CC=CC=C1)[O])NC(=O)N2
CACTVS 3.385O.O.O.O.O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCC3O[Co]4O[Co]O[Co]O[Co](O3)O4.c5ccncc5.c6ccncc6.c7ccncc7.c8ccncc8
OpenEye OEToolkits 2.0.6C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCC3O[Co]45(O6[Co]7(O4[Co]8(O3)(O7[Co]6(O58)([N]9=CC=CC=C9)([O])[O])([N]1=CC=CC=C1)[O])[N]1=CC=CC=C1)([N]1=CC=CC=C1)[O])NC(=O)N2
CACTVS 3.385O.O.O.O.O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCC3O[Co]4O[Co]O[Co]O[Co](O3)O4.c5ccncc5.c6ccncc6.c7ccncc7.c8ccncc8
Name:N-biotin-C-Co4(mu3-O)4(Py)4(H2O)4-beta-alanine
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).