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BioLiP

PDB CCD ID: O6T
Number of entries in BioLiP: 4
Chemical formula: C29 H37 Fe N7 O6 S
InChI: InChI=1S/C29H41N7O6S.Fe/c1-27(2)22(38)35-28(3,4)24(40)31-16-11-10-15(13-17(16)32-25(41)29(5,6)36-23(27)39)21(37)30-12-8-7-9-19-20-18(14-43-19)33-26(42)34-20;/h10-11,13,18-20H,7-9,12,14H2,1-6H3,(H7,30,31,32,33,34,35,36,37,38,39,40,41,42);/q;+4/p-4/t18-,19-,20-;/m0./s1
InChIKey: IYJBOKSRDTURER-HBSNOMOYSA-J
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(C(=O)N2C(C(=O)N3[Fe]24N(c5c3ccc(c5)C(=O)NCCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N7)C(=O)C(N4C1=O)(C)C)(C)C)C
CACTVS 3.385CC1(C)N2C(=O)C(C)(C)C(=O)N3C(C)(C)C(=O)N4c5cc(ccc5N(C1=O)[Fe@@]234)C(=O)NCCCC[C@@H]6SC[C@@H]7NC(=O)N[C@H]67
OpenEye OEToolkits 2.0.7CC1(C(=O)N2C(C(=O)N3[Fe]24N(c5c3ccc(c5)C(=O)NCCCCC6C7C(CS6)NC(=O)N7)C(=O)C(N4C1=O)(C)C)(C)C)C
CACTVS 3.385CC1(C)N2C(=O)C(C)(C)C(=O)N3C(C)(C)C(=O)N4c5cc(ccc5N(C1=O)[Fe]234)C(=O)NCCCC[CH]6SC[CH]7NC(=O)N[CH]67
Name:biotC4-1 cofactor
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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