Chemical Components in the PDB

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ENX : Summary

Code

ENX

One-letter code

X

Molecule name

ENACYLOXIN IIA

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S,3R,4S)-3-{[(2E,4E,6E,8E,10Z,12S,13R,14S,17R,18S,19R,20E)-19-(carbamoyloxy)-11,18-dichloro-13,14,17-trihydroxy-6,12-dimethyl-15-oxotricosa-2,4,6,8,10,20-hexaenoyl]oxy}-4-hydroxycyclohexanecarboxylic acid
OpenEye OEToolkits 1.5.0 (1S,3R,4S)-3-[(2E,6E,8E,10Z,12S,13R,14S,17R,18S,19R,20E)-19-aminocarbonyloxy-11,18-dichloro-13,14,17-trihydroxy-6,12-dimethyl-15-oxo-tricosa-2,4,6,8,10,20-hexaenoyl]oxy-4-hydroxy-cyclohexane-1-carboxylic acid

Formula

C33 H45 Cl2 N O11

Formal charge

0

Molecular weight

702.616 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC1CC(C(=O)O)CCC1O)\C=C\C=C\C(=C\C=C\C=C(/Cl)C(C)C(O)C(O)C(=O)CC(O)C(Cl)C(OC(=O)N)/C=C/CC)C
SMILES CACTVS 3.385 CCC=C[CH](OC(N)=O)[CH](Cl)[CH](O)CC(=O)[CH](O)[CH](O)[CH](C)C(Cl)=CC=CC=C(C)C=CC=CC(=O)O[CH]1C[CH](CC[CH]1O)C(O)=O
SMILES OpenEye OEToolkits 1.7.5 CCC=CC(C(C(CC(=O)C(C(C(C)C(=CC=CC=C(C)C=CC=CC(=O)OC1CC(CCC1O)C(=O)O)Cl)O)O)O)Cl)OC(=O)N
Canonical SMILES CACTVS 3.385 CC\C=C\[C@@H](OC(N)=O)[C@@H](Cl)[C@H](O)CC(=O)[C@@H](O)[C@H](O)[C@H](C)\C(Cl)=C\C=C\C=C(C)\C=C\C=C\C(=O)O[C@@H]1C[C@H](CC[C@@H]1O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.5 CC/C=C/[C@H]([C@H]([C@@H](CC(=O)[C@H]([C@@H]([C@H](C)/C(=C/C=C/C=C(\C)/C=C/C=C/C(=O)O[C@@H]1C[C@H](CC[C@@H]1O)C(=O)O)/Cl)O)O)O)Cl)OC(=O)N

IUPAC InChI

InChI=1S/C33H45Cl2NO11/c1-4-5-13-26(47-33(36)45)29(35)24(38)18-25(39)31(42)30(41)20(3)22(34)12-8-6-10-19(2)11-7-9-14-28(40)46-27-17-21(32(43)44)15-16-23(27)37/h5-14,20-21,23-24,26-27,29-31,37-38,41-42H,4,15-18H2,1-3H3,(H2,36,45)(H,43,44)/b8-6+,11-7+,13-5+,14-9+,19-10+,22-12-/t20-,21+,23+,24-,26-,27-,29+,30-,31-/m1/s1

IUPAC InChI key

IWBADCVFZDCUTN-OCXJTLLTSA-N
ENX

wwPDB Information

Atom count

92 (47 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-06-30

Last modified at

2012-01-05

Status

Released

Obsoleted

Not Assigned