Chemical Components in the PDB

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ANY : Summary

Code

ANY

One-letter code

X

Molecule 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

Synonyms

ANTIMYCIN

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R,3S,6S,7R,8R)-3-({[3-(formylamino)-2-hydroxyphenyl]carbonyl}amino)-8-heptyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl (2R)-2-methylbutanoate (non-preferred name)
OpenEye OEToolkits 1.5.0 [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxy-phenyl)carbonylamino]-8-heptyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] (2R)-2-methylbutanoate

Formula

C29 H42 N2 O9

Formal charge

0

Molecular weight

562.652 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=CNc1cccc(c1O)C(=O)NC2C(=O)OC(C(OC(=O)C(C)CC)C(C(=O)OC2C)CCCCCCC)C
SMILES CACTVS 3.341 CCCCCCC[CH]1[CH](OC(=O)[CH](C)CC)[CH](C)OC(=O)[CH](NC(=O)c2cccc(NC=O)c2O)[CH](C)OC1=O
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)c2cccc(c2O)NC=O)C)OC(=O)C(C)CC
Canonical SMILES CACTVS 3.341 CCCCCCC[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
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCC[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

IUPAC 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

IUPAC InChI key

BSSBWOQOFMLGAF-GMRPKDQWSA-N
ANY

wwPDB Information

Atom count

82 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-06-14

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned