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1B3 : Summary

Code

1B3

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C18 H18 Cl N5 O4 S

Formal charge

0

Molecular weight

435.885 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NS(=O)(=O)c3cccc(c2ccc1c(nc(Cl)nc1N)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(Cl)nc3c2
SMILES OpenEye OEToolkits 1.7.6 CC(C(C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(c2)nc(nc3N)Cl)N)O
Canonical SMILES CACTVS 3.370 C[C@@H](O)[C@H](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3c(N)nc(Cl)nc3c2
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H]([C@@H](C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(c2)nc(nc3N)Cl)N)O

IUPAC InChI

InChI=1S/C18H18ClN5O4S/c1-9(25)15(20)17(26)24-29(27,28)12-4-2-3-10(7-12)11-5-6-13-14(8-11)22-18(19)23-16(13)21/h2-9,15,25H,20H2,1H3,(H,24,26)(H2,21,22,23)/t9-,15+/m1/s1

IUPAC InChI key

MSFGWBJSNPMREF-PSLIRLAXSA-N
1B3

wwPDB Information

Atom count

47 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-11-20

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned