SEQ2FUN

BioLiP

PDB CCD ID: A1IRY
Number of entries in BioLiP: 1
Chemical formula: C46 H70 Fe N5 O10
InChI: InChI=1S/C46H71N5O10.Fe/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-42(54)50(58)31-24-23-28-38(48-43(55)39-34-60-44(49-39)36-26-20-21-29-40(36)52)46(57)61-35(2)33-41(53)47-37-27-22-25-32-51(59)45(37)56;/h19-21,26,29-30,35,37-39,52H,3-18,22-25,27-28,31-34H2,1-2H3,(H,47,53)(H,48,55);/q-2;+6/p-1/b30-19+;/t35-,37+,38+,39-;/m1./s1
InChIKey: WIDLAQIWGHKGKG-VVKRVUJQSA-M
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCCCCCCCCCCCC/C=C/C(=O)[N@]1CCCC[C@@H]2NC(=O)[C@H]3COC(=N3)c4ccccc4O[Fe+3](O1)O[N@]5CCCC[C@H](NC(=O)C[C@@H](C)OC2=O)C5=O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCC/C=C/C1=O[Fe+3]2345[N]6=C(c7ccccc7O2)OC[C@@H]6C(=O)N[C@@H](CCCCN1O3)C(=O)O[C@@H](CC(=O)N[C@H]8CCCCN(C8=O4)O5)C
CACTVS 3.385CCCCCCCCCCCCCCCCCC=CC(=O)[N]1CCCC[CH]2NC(=O)[CH]3COC(=N3)c4ccccc4O[Fe+3](O1)O[N]5CCCC[CH](NC(=O)C[CH](C)OC2=O)C5=O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCC=CC1=O[Fe+3]2345[N]6=C(c7ccccc7O2)OCC6C(=O)NC(CCCCN1O3)C(=O)OC(CC(=O)NC8CCCCN(C8=O4)O5)C
Name:Mycobactin S;
[4-[(1-hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl] 6-[hydroxy-[(E)-octadec-2-enoyl]amino]-2-[[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate
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).