Chemical Components in the PDB

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H8R : Summary

Code

H8R

One-letter code

X

Molecule name

(2~{S})-3-methyl-2-[(4-octoxyphenyl)carbonylamino]butanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-3-methyl-2-[(4-octoxyphenyl)carbonylamino]butanoic acid

Formula

C20 H31 N O4

Formal charge

0

Molecular weight

349.464 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCCCCOc1ccc(cc1)C(=O)N[CH](C(C)C)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCOc1ccc(cc1)C(=O)NC(C(C)C)C(=O)O
Canonical SMILES CACTVS 3.385 CCCCCCCCOc1ccc(cc1)C(=O)N[C@@H](C(C)C)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCOc1ccc(cc1)C(=O)N[C@@H](C(C)C)C(=O)O

IUPAC InChI

InChI=1S/C20H31NO4/c1-4-5-6-7-8-9-14-25-17-12-10-16(11-13-17)19(22)21-18(15(2)3)20(23)24/h10-13,15,18H,4-9,14H2,1-3H3,(H,21,22)(H,23,24)/t18-/m0/s1

IUPAC InChI key

JIIPBCFIUGBDHZ-SFHVURJKSA-N
H8R

wwPDB Information

Atom count

56 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-23

Last modified at

2020-01-31

Status

Released

Obsoleted

Not Assigned