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BioLiP

PDB CCD ID: ANY
Number of entries in BioLiP: 4
Chemical formula: C29 H42 N2 O9
InChI: InChI=1S/C29H42N2O9/c1-6-8-9-10-11-13-21-25(40-27(35)17(3)7-2)19(5)39-29(37)23(18(4)38-28(21)36)31-26(34)20-14-12-15-22(24(20)33)30-16-32/h12,14-19,21,23,25,33H,6-11,13H2,1-5H3,(H,30,32)(H,31,34)/t17-,18-,19+,21-,23+,25+/m1/s1
InChIKey: BSSBWOQOFMLGAF-GMRPKDQWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCCCC[CH]1[CH](OC(=O)[CH](C)CC)[CH](C)OC(=O)[CH](NC(=O)c2cccc(NC=O)c2O)[CH](C)OC1=O
ACDLabs 10.04O=CNc1cccc(c1O)C(=O)NC2C(=O)OC(C(OC(=O)C(C)CC)C(C(=O)OC2C)CCCCCCC)C
OpenEye OEToolkits 1.5.0CCCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)c2cccc(c2O)NC=O)C)OC(=O)C(C)CC
OpenEye OEToolkits 1.5.0CCCCCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)c2cccc(c2O)NC=O)C)OC(=O)[C@H](C)CC
CACTVS 3.341CCCCCCC[C@@H]1[C@@H](OC(=O)[C@H](C)CC)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC1=O
Name:2-METHYL-BUTYRIC ACID 3-(3-FORMYLAMINO-2-HYDROXY-BENZOYLAMINO)-8-HEPTYL-2,6-DIMETHYL-4,9-DIOXO-[1,5]DIOXONAN-7-YL ESTER;
ANTIMYCIN
ZINC: ZINC000058626686
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)(download the PDF file).
  • 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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