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BioLiP

PDB CCD ID: OL3
Number of entries in BioLiP: 1
Chemical formula: C35 H45 Co4 N7 O13 S
InChI: InChI=1S/C13H21N3O4S.4C5H5N.C2H4O2.4Co.3H2O.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;1-2(3)4;;;;;;;;;;;/h8-9,11-12H,1-7H2,(H,14,17)(H2,15,16,20);4*1-5H;2H,1H3;;;;;3*1H2;;;;/q-2;;;;;-2;+1;3*+2;;;;;;;/p-3/t8-,9-,12-;;;;;;;;;;;;;;;;/m0................/s1
InChIKey: JXTIQCHHLFQVFH-VNIQYHKJSA-K
SMILES:
SoftwareSMILES
CACTVS 3.385O.O.O.CC1O[Co]2O[Co](O1)O[Co]3OC(CCNC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)O[Co](O2)O3.c6ccncc6.c7ccncc7.c8ccncc8.c9ccncc9
CACTVS 3.385O.O.O.CC1O[Co]2O[Co](O1)O[Co]3OC(CCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)O[Co](O2)O3.c6ccncc6.c7ccncc7.c8ccncc8.c9ccncc9
OpenEye OEToolkits 2.0.6CC1O[Co]23(O4[Co]5(O1)(O2[Co]67(O3[Co]4(O56)(OC(O7)CCNC(=O)CCCC[C@H]8[C@@H]9[C@H](CS8)NC(=O)N9)([N]1=CC=CC=C1)[O])([N]1=CC=CC=C1)[O])([N]1=CC=CC=C1)[O])[N]1=CC=CC=C1
OpenEye OEToolkits 2.0.6CC1O[Co]23(O4[Co]5(O1)(O2[Co]67(O3[Co]4(O56)(OC(O7)CCNC(=O)CCCCC8C9C(CS8)NC(=O)N9)([N]1=CC=CC=C1)[O])([N]1=CC=CC=C1)[O])([N]1=CC=CC=C1)[O])[N]1=CC=CC=C1
Name:N-biotin-C-Co4(mu3-O)4(OAc)(Py)4(H2O)3-beta-alanine
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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