Chemical Components in the PDB

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1S8 : Summary

Code

1S8

One-letter code

X

Molecule name

N-{4-[(2-benzyl-7-hydroxy-6-methoxyquinazolin-4-yl)amino]phenyl}benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{4-[(2-benzyl-7-hydroxy-6-methoxyquinazolin-4-yl)amino]phenyl}benzamide
OpenEye OEToolkits 1.7.6 N-[4-[[6-methoxy-7-oxidanyl-2-(phenylmethyl)quinazolin-4-yl]amino]phenyl]benzamide

Formula

C29 H24 N4 O3

Formal charge

0

Molecular weight

476.526 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1ccccc1)Nc2ccc(cc2)Nc4nc(nc3c4cc(OC)c(O)c3)Cc5ccccc5
SMILES CACTVS 3.370 COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(Cc5ccccc5)nc2cc1O
SMILES OpenEye OEToolkits 1.7.6 COc1cc2c(cc1O)nc(nc2Nc3ccc(cc3)NC(=O)c4ccccc4)Cc5ccccc5
Canonical SMILES CACTVS 3.370 COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(Cc5ccccc5)nc2cc1O
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1cc2c(cc1O)nc(nc2Nc3ccc(cc3)NC(=O)c4ccccc4)Cc5ccccc5

IUPAC InChI

InChI=1S/C29H24N4O3/c1-36-26-17-23-24(18-25(26)34)32-27(16-19-8-4-2-5-9-19)33-28(23)30-21-12-14-22(15-13-21)31-29(35)20-10-6-3-7-11-20/h2-15,17-18,34H,16H2,1H3,(H,31,35)(H,30,32,33)

IUPAC InChI key

MWYUDSZCUZWZIP-UHFFFAOYSA-N
1S8

wwPDB Information

Atom count

60 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-17

Last modified at

2014-10-10

Status

Released

Obsoleted

Not Assigned