Chemical Components in the PDB

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IZ7 : Summary

Code

IZ7

One-letter code

X

Molecule name

(4E)-6-(5-methoxy-3,6,7-trimethyl-1,2-benzoxazol-4-yl)-4-methylhex-4-enoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (4E)-6-(5-methoxy-3,6,7-trimethyl-1,2-benzoxazol-4-yl)-4-methylhex-4-enoic acid
OpenEye OEToolkits 2.0.7 (~{E})-6-(5-methoxy-3,6,7-trimethyl-1,2-benzoxazol-4-yl)-4-methyl-hex-4-enoic acid

Formula

C18 H23 N O4

Formal charge

0

Molecular weight

317.38 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCC(\C)=C\Cc1c(OC)c(C)c(C)c2onc(C)c12
SMILES CACTVS 3.385 COc1c(C)c(C)c2onc(C)c2c1CC=C(C)CCC(O)=O
SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(c(c2c1onc2C)CC=C(C)CCC(=O)O)OC)C
Canonical SMILES CACTVS 3.385 COc1c(C)c(C)c2onc(C)c2c1C\C=C(C)\CCC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(c(c2c1onc2C)C/C=C(\C)/CCC(=O)O)OC)C

IUPAC InChI

InChI=1S/C18H23NO4/c1-10(7-9-15(20)21)6-8-14-16-13(4)19-23-18(16)12(3)11(2)17(14)22-5/h6H,7-9H2,1-5H3,(H,20,21)/b10-6+

IUPAC InChI key

UXESCOKZPLKWGE-UXBLZVDNSA-N
IZ7

wwPDB Information

Atom count

46 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-05

Last modified at

2023-06-09

Status

Released

Obsoleted

Not Assigned