Chemical Components in the PDB

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QZM : Summary

Code

QZM

One-letter code

X

Molecule name

2-[2-[(cyclohexylmethyl-$l^{3}-oxidanyl)carbonylamino]propan-2-yl]-~{N}-[2-(5-methoxy-4-oxidanyl-cyclohexa-1,3,5-trien-1-yl)ethyl]-5-oxidanyl-6-oxidanylidene-pyrimidine-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 benzyl [2-(5-hydroxy-4-{[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamoyl}-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl]carbamate
OpenEye OEToolkits 2.0.7 (phenylmethyl) ~{N}-[2-[4-[2-(3-methoxy-4-oxidanyl-phenyl)ethylcarbamoyl]-5-oxidanyl-6-oxidanylidene-1~{H}-pyrimidin-2-yl]propan-2-yl]carbamate

Formula

C25 H28 N4 O7

Formal charge

0

Molecular weight

496.512 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ccc(cc1OC)CCNC(=O)C3=C(C(=O)NC(C(C)(C)NC(=O)OCc2ccccc2)=N3)O)O
SMILES CACTVS 3.385 COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)C(C)(C)NC(=O)OCc3ccccc3)ccc1O
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C1=NC(=C(C(=O)N1)O)C(=O)NCCc2ccc(c(c2)OC)O)NC(=O)OCc3ccccc3
Canonical SMILES CACTVS 3.385 COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)C(C)(C)NC(=O)OCc3ccccc3)ccc1O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C1=NC(=C(C(=O)N1)O)C(=O)NCCc2ccc(c(c2)OC)O)NC(=O)OCc3ccccc3

IUPAC InChI

InChI=1S/C25H28N4O7/c1-25(2,29-24(34)36-14-16-7-5-4-6-8-16)23-27-19(20(31)22(33)28-23)21(32)26-12-11-15-9-10-17(30)18(13-15)35-3/h4-10,13,30-31H,11-12,14H2,1-3H3,(H,26,32)(H,29,34)(H,27,28,33)

IUPAC InChI key

WQZBRTOQONTBPI-UHFFFAOYSA-N
QZM

wwPDB Information

Atom count

64 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-17

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned