Chemical Components in the PDB

pdbe.org/chem
spacer

X16 : Summary

Code

X16

One-letter code

X

Molecule name

N-{[3-(4-amino-2-methylquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide

Systematic names

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

Formula

C19 H21 N5 O4 S

Formal charge

0

Molecular weight

415.466 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NS(=O)(=O)c3cccc(c2ccc1c(nc(nc1N)C)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)nc(C)nc3c2
SMILES OpenEye OEToolkits 1.7.6 Cc1nc2cc(ccc2c(n1)N)c3cccc(c3)S(=O)(=O)NC(=O)C(C(C)O)N
Canonical SMILES CACTVS 3.370 C[C@@H](O)[C@H](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3c(N)nc(C)nc3c2
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1nc2cc(ccc2c(n1)N)c3cccc(c3)S(=O)(=O)NC(=O)[C@H]([C@@H](C)O)N

IUPAC InChI

InChI=1S/C19H21N5O4S/c1-10(25)17(20)19(26)24-29(27,28)14-5-3-4-12(8-14)13-6-7-15-16(9-13)22-11(2)23-18(15)21/h3-10,17,25H,20H2,1-2H3,(H,24,26)(H2,21,22,23)/t10-,17+/m1/s1

IUPAC InChI key

CTJLRNBGVURJQO-QGHHPUGFSA-N
X16

wwPDB Information

Atom count

50 (29 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