Chemical Components in the PDB

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1B2 : Summary

Code

1B2

One-letter code

X

Molecule name

N-{[3-(2H-indazol-5-yl)phenyl]sulfonyl}-L-threoninamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{[3-(2H-indazol-5-yl)phenyl]sulfonyl}-L-threoninamide
OpenEye OEToolkits 1.7.6 (2S,3R)-2-azanyl-N-[3-(2H-indazol-5-yl)phenyl]sulfonyl-3-oxidanyl-butanamide

Formula

C17 H18 N4 O4 S

Formal charge

0

Molecular weight

374.414 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NS(=O)(=O)c3cccc(c1cc2cnnc2cc1)c3)C(N)C(O)C
SMILES CACTVS 3.370 C[CH](O)[CH](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3n[nH]cc3c2
SMILES OpenEye OEToolkits 1.7.6 CC(C(C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(c2)c[nH]n3)N)O
Canonical SMILES CACTVS 3.370 C[C@@H](O)[C@H](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3n[nH]cc3c2
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H]([C@@H](C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(c2)c[nH]n3)N)O

IUPAC InChI

InChI=1S/C17H18N4O4S/c1-10(22)16(18)17(23)21-26(24,25)14-4-2-3-11(8-14)12-5-6-15-13(7-12)9-19-20-15/h2-10,16,22H,18H2,1H3,(H,19,20)(H,21,23)/t10-,16+/m1/s1

IUPAC InChI key

RDKBQXPBHLCILS-HWPZZCPQSA-N
1B2

wwPDB Information

Atom count

44 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-11-19

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned