Chemical Components in the PDB

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409 : Summary

Code

409

One-letter code

X

Molecule name

N-{[3-(4-aminoquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{[3-(4-aminoquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide
OpenEye OEToolkits 1.7.6 (2S,3R)-2-azanyl-N-[3-(4-azanylquinazolin-7-yl)phenyl]sulfonyl-3-oxidanyl-butanamide

Formula

C18 H19 N5 O4 S

Formal charge

0

Molecular weight

401.44 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NS(=O)(=O)c3cccc(c2ccc1c(ncnc1N)c2)c3)C(N)C(O)C
SMILES CACTVS 3.370 C[CH](O)[CH](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3c(N)ncnc3c2
SMILES OpenEye OEToolkits 1.7.6 CC(C(C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(c2)ncnc3N)N)O
Canonical SMILES CACTVS 3.370 C[C@@H](O)[C@H](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3c(N)ncnc3c2
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H]([C@@H](C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(c2)ncnc3N)N)O

IUPAC InChI

InChI=1S/C18H19N5O4S/c1-10(24)16(19)18(25)23-28(26,27)13-4-2-3-11(7-13)12-5-6-14-15(8-12)21-9-22-17(14)20/h2-10,16,24H,19H2,1H3,(H,23,25)(H2,20,21,22)/t10-,16+/m1/s1

IUPAC InChI key

QIPHQMPGDDKWIL-HWPZZCPQSA-N
409

wwPDB Information

Atom count

47 (28 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