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R7D : Summary

Code

R7D

One-letter code

X

Molecule name

N~2~-{(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl}-N-[(pyridin-2-yl)methyl]-L-cysteinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-{(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl}-N-[(pyridin-2-yl)methyl]-L-cysteinamide
OpenEye OEToolkits 2.0.7 (2~{R})-2-[[(2~{R})-2-oxidanyl-2-[4-(trifluoromethyl)phenyl]ethanoyl]amino]-~{N}-(pyridin-2-ylmethyl)-3-sulfanyl-propanamide

Formula

C18 H18 F3 N3 O3 S

Formal charge

0

Molecular weight

413.414 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 SCC(C(NCc1ncccc1)=O)NC(C(c2ccc(cc2)C(F)(F)F)O)=O
SMILES CACTVS 3.385 O[CH](C(=O)N[CH](CS)C(=O)NCc1ccccn1)c2ccc(cc2)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 c1ccnc(c1)CNC(=O)C(CS)NC(=O)C(c2ccc(cc2)C(F)(F)F)O
Canonical SMILES CACTVS 3.385 O[C@@H](C(=O)N[C@@H](CS)C(=O)NCc1ccccn1)c2ccc(cc2)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccnc(c1)CNC(=O)[C@H](CS)NC(=O)[C@@H](c2ccc(cc2)C(F)(F)F)O

IUPAC InChI

InChI=1S/C18H18F3N3O3S/c19-18(20,21)12-6-4-11(5-7-12)15(25)17(27)24-14(10-28)16(26)23-9-13-3-1-2-8-22-13/h1-8,14-15,25,28H,9-10H2,(H,23,26)(H,24,27)/t14-,15+/m0/s1

IUPAC InChI key

MMSMEDXVHMERGZ-LSDHHAIUSA-N
R7D

wwPDB Information

Atom count

46 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-02-04

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned