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SummaryGeometryRelated PDB entries

R7D

Summary
Name:N~2~-{(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl}-N-[(pyridin-2-yl)methyl]-L-cysteinamide
Formula:C18 H18 F3 N3 O3 S
Formal charge:0
Formula weight:413.414 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N~2~-{(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl}-N-[(pyridin-2-yl)methyl]-L-cysteinamide
OpenEye OEToolkits2.0.7(2~{R})-2-[[(2~{R})-2-oxidanyl-2-[4-(trifluoromethyl)phenyl]ethanoyl]amino]-~{N}-(pyridin-2-ylmethyl)-3-sulfanyl-propanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01SCC(C(NCc1ncccc1)=O)NC(C(c2ccc(cc2)C(F)(F)F)O)=O
InChIInChI1.03InChI=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
InChIKeyInChI1.03MMSMEDXVHMERGZ-LSDHHAIUSA-N
SMILES_CANONICALCACTVS3.385O[C@@H](C(=O)N[C@@H](CS)C(=O)NCc1ccccn1)c2ccc(cc2)C(F)(F)F
SMILESCACTVS3.385O[CH](C(=O)N[CH](CS)C(=O)NCc1ccccn1)c2ccc(cc2)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccnc(c1)CNC(=O)[C@H](CS)NC(=O)[C@@H](c2ccc(cc2)C(F)(F)F)O
SMILESOpenEye OEToolkits2.0.7c1ccnc(c1)CNC(=O)C(CS)NC(=O)C(c2ccc(cc2)C(F)(F)F)O

218853

PDB entries from 2024-04-24

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