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BioLiP

PDB CCD ID: A1IL5
Number of entries in BioLiP: 1
Chemical formula: C44 H69 N5 O10
InChI: InChI=1S/C44H69N5O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-40(52)48(56)29-22-21-26-36(46-41(53)37-32-58-42(47-37)34-24-18-19-27-38(34)50)44(55)59-33(2)31-39(51)45-35-25-20-23-30-49(57)43(35)54/h17-19,24,27-28,33,35-37,50,56-57H,3-16,20-23,25-26,29-32H2,1-2H3,(H,45,51)(H,46,53)/t33-,35-,36+,37+/m1/s1
InChIKey: DQMISKWZRFJSGS-NSWFQPGNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC=CC(=O)N(CCCC[C@@H](C(=O)O[C@H](C)CC(=O)N[C@@H]1CCCCN(C1=O)O)NC(=O)[C@@H]2COC(=N2)c3ccccc3O)O
CACTVS 3.385CCCCCCCCCCCCCCCC=CC(=O)N(O)CCCC[CH](NC(=O)[CH]1COC(=N1)c2ccccc2O)C(=O)O[CH](C)CC(=O)N[CH]3CCCCN(O)C3=O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC=CC(=O)N(CCCCC(C(=O)OC(C)CC(=O)NC1CCCCN(C1=O)O)NC(=O)C2COC(=N2)c3ccccc3O)O
CACTVS 3.385CCCCCCCCCCCCCCC\C=C/C(=O)N(O)CCCC[C@H](NC(=O)[C@@H]1COC(=N1)c2ccccc2O)C(=O)O[C@H](C)CC(=O)N[C@@H]3CCCCN(O)C3=O
Name:Mycobactin S;
[(2R)-4-oxidanylidene-4-[[(3R)-1-oxidanyl-2-oxidanylidene-azepan-3-yl]amino]butan-2-yl] (2S)-2-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]carbonylamino]-6-[octadec-2-enoyl(oxidanyl)amino]hexanoate;
[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, 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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