PDB Chemical Component ENX

Ideal Model

Chemical Description

Name ENACYLOXIN IIA
Formula C33 H45 Cl2 N O11
Formal charge 0
Molecular weight 702.616 g/mol
Component type NON-POLYMER

Chemical features

Atom count 92
Chiral atom count 9
Chiral atoms C5 C6 C7 C10 C11 C12 C25 C27 C38
Bond count 92
Aromatic bond count 0

Chemical Identifiers

Systematic name (ACDLabs) (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
Systematic name (OpenEye OEToolkits) (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

Chemical Descriptors

Stereo SMILES (CACTVS) 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
SMILES (CACTVS) 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
Stereo SMILES (OpenEye) 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
InChI descriptor InChI=1/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/f/h43H,36H2
InChIKey descriptor IWBADCVFZDCUTN-WRASQCQTDK

Status Information

Last modified 2008-10-14
Created 2005-06-30
Release status REL
Model PDB code 2BVN
Processing site EBI