Chemical Components in the PDB

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NN0 : Summary

Code

NN0

One-letter code

X

Molecule name

6-chloranyl-3-cyclopentyl-1-methyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexa-1,3-dien-1-yl)carbonyl-quinazoline-2,4-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 6-chloranyl-3-cyclopentyl-1-methyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexa-1,3-dien-1-yl)carbonyl-quinazoline-2,4-dione

Formula

C21 H19 Cl N2 O5

Formal charge

0

Molecular weight

414.839 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1C(=O)N(C2CCCC2)C(=O)c3cc(Cl)c(cc13)C(=O)C4=C(O)C=CCC4=O
SMILES OpenEye OEToolkits 2.0.7 CN1c2cc(c(cc2C(=O)N(C1=O)C3CCCC3)Cl)C(=O)C4=C(C=CCC4=O)O
Canonical SMILES CACTVS 3.385 CN1C(=O)N(C2CCCC2)C(=O)c3cc(Cl)c(cc13)C(=O)C4=C(O)C=CCC4=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1c2cc(c(cc2C(=O)N(C1=O)C3CCCC3)Cl)C(=O)C4=C(C=CCC4=O)O

IUPAC InChI

InChI=1S/C21H19ClN2O5/c1-23-15-10-12(19(27)18-16(25)7-4-8-17(18)26)14(22)9-13(15)20(28)24(21(23)29)11-5-2-3-6-11/h4,7,9-11,25H,2-3,5-6,8H2,1H3

IUPAC InChI key

NXRNXJJBHSMWKA-UHFFFAOYSA-N
NN0

wwPDB Information

Atom count

48 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-01-17

Last modified at

2023-12-15

Status

Released

Obsoleted

Not Assigned