Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

EFD : Summary

Code

EFD

One-letter code

X

Molecule name

avacopan

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzene-1-carbonyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
OpenEye OEToolkits 2.0.6 (2~{R},3~{S})-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoranyl-6-methyl-phenyl)carbonyl-~{N}-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide

Formula

C33 H35 F4 N3 O2

Formal charge

0

Molecular weight

581.644 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1N(C(C(CC1)C(Nc2ccc(c(c2)C(F)(F)F)C)=O)c3ccc(cc3)NC4CCCC4)C(c5c(cccc5F)C)=O
SMILES CACTVS 3.385 Cc1ccc(NC(=O)[CH]2CCCN([CH]2c3ccc(NC4CCCC4)cc3)C(=O)c5c(C)cccc5F)cc1C(F)(F)F
SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1C(=O)N2CCCC(C2c3ccc(cc3)NC4CCCC4)C(=O)Nc5ccc(c(c5)C(F)(F)F)C)F
Canonical SMILES CACTVS 3.385 Cc1ccc(NC(=O)[C@H]2CCCN([C@H]2c3ccc(NC4CCCC4)cc3)C(=O)c5c(C)cccc5F)cc1C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1C(=O)N2CCC[C@@H]([C@@H]2c3ccc(cc3)NC4CCCC4)C(=O)Nc5ccc(c(c5)C(F)(F)F)C)F

IUPAC InChI

InChI=1S/C33H35F4N3O2/c1-20-12-15-25(19-27(20)33(35,36)37)39-31(41)26-10-6-18-40(32(42)29-21(2)7-5-11-28(29)34)30(26)22-13-16-24(17-14-22)38-23-8-3-4-9-23/h5,7,11-17,19,23,26,30,38H,3-4,6,8-10,18H2,1-2H3,(H,39,41)/t26-,30-/m0/s1

IUPAC InChI key

PUKBOVABABRILL-YZNIXAGQSA-N
EFD

wwPDB Information

Atom count

77 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-01-08

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned