Chemical Components in the PDB

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D1C : Summary

Code

D1C

One-letter code

X

Molecule name

4-[({[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]sulfamoyl}amino)methyl]benzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[({[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]sulfamoyl}amino)methyl]benzenesulfonamide
OpenEye OEToolkits 1.7.6 4-[[[(2R)-2-azanyl-3-[2,4,5-tris(fluoranyl)phenyl]propyl]sulfamoylamino]methyl]benzenesulfonamide

Formula

C16 H19 F3 N4 O4 S2

Formal charge

0

Molecular weight

452.472 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N)c1ccc(cc1)CNS(=O)(=O)NCC(N)Cc2cc(F)c(F)cc2F
SMILES CACTVS 3.370 N[CH](CN[S](=O)(=O)NCc1ccc(cc1)[S](N)(=O)=O)Cc2cc(F)c(F)cc2F
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1CNS(=O)(=O)NCC(Cc2cc(c(cc2F)F)F)N)S(=O)(=O)N
Canonical SMILES CACTVS 3.370 N[C@@H](CN[S](=O)(=O)NCc1ccc(cc1)[S](N)(=O)=O)Cc2cc(F)c(F)cc2F
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1CNS(=O)(=O)NC[C@@H](Cc2cc(c(cc2F)F)F)N)S(=O)(=O)N

IUPAC InChI

InChI=1S/C16H19F3N4O4S2/c17-14-7-16(19)15(18)6-11(14)5-12(20)9-23-29(26,27)22-8-10-1-3-13(4-2-10)28(21,24)25/h1-4,6-7,12,22-23H,5,8-9,20H2,(H2,21,24,25)/t12-/m1/s1

IUPAC InChI key

DJEOZKIXGQHLQG-GFCCVEGCSA-N
D1C

wwPDB Information

Atom count

48 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-02-21

Last modified at

2013-02-22

Status

Released

Obsoleted

Not Assigned