Chemical Components in the PDB

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M95 : Summary

Code

M95

One-letter code

X

Molecule name

(2E)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-1,4-dihydroquinazolin-2-yl)prop-2-enamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-1,4-dihydroquinazolin-2-yl)prop-2-enamide
OpenEye OEToolkits 1.7.6 (E)-3-(4-oxidanylidene-1H-quinazolin-2-yl)-N-[(2S)-1-oxidanyl-3-phenyl-propan-2-yl]prop-2-enamide

Formula

C20 H19 N3 O3

Formal charge

0

Molecular weight

349.383 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C3N=C(\C=C\C(=O)NC(Cc1ccccc1)CO)Nc2ccccc23
SMILES CACTVS 3.370 OC[CH](Cc1ccccc1)NC(=O)C=CC2=NC(=O)c3ccccc3N2
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CC(CO)NC(=O)C=CC2=NC(=O)c3ccccc3N2
Canonical SMILES CACTVS 3.370 OC[C@H](Cc1ccccc1)NC(=O)/C=C/C2=NC(=O)c3ccccc3N2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C[C@@H](CO)NC(=O)/C=C/C2=NC(=O)c3ccccc3N2

IUPAC InChI

InChI=1S/C20H19N3O3/c24-13-15(12-14-6-2-1-3-7-14)21-19(25)11-10-18-22-17-9-5-4-8-16(17)20(26)23-18/h1-11,15,24H,12-13H2,(H,21,25)(H,22,23,26)/b11-10+/t15-/m0/s1

IUPAC InChI key

VFWJQFJBFDGGJD-NKSUMMKUSA-N
M95

wwPDB Information

Atom count

45 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-17

Last modified at

2014-02-14

Status

Released

Obsoleted

Not Assigned