Chemical Components in the PDB

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820 : Summary

Code

820

One-letter code

X

Molecule name

(2S)-2-[[4-propoxy-3-[[[4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]methyl]butanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-2-[[4-propoxy-3-[[[4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]methyl]butanoic acid

Formula

C23 H26 F3 N O4

Formal charge

0

Molecular weight

437.452 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCOc1ccc(C[CH](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C(F)(F)F)CC(CC)C(=O)O
Canonical SMILES CACTVS 3.385 CCCOc1ccc(C[C@H](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C(F)(F)F)C[C@H](CC)C(=O)O

IUPAC InChI

InChI=1S/C23H26F3NO4/c1-3-11-31-20-10-5-15(12-16(4-2)22(29)30)13-18(20)14-27-21(28)17-6-8-19(9-7-17)23(24,25)26/h5-10,13,16H,3-4,11-12,14H2,1-2H3,(H,27,28)(H,29,30)/t16-/m0/s1

IUPAC InChI key

PBGXLTDXYAQRQY-INIZCTEOSA-N
820

wwPDB Information

Atom count

57 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-11-15

Last modified at

2022-02-04

Status

Released

Obsoleted

Not Assigned