Chemical Components in the PDB

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59B : Summary

Code

59B

One-letter code

X

Molecule name

morpholin-4-yl[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 morpholin-4-yl[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone
OpenEye OEToolkits 1.9.2 morpholin-4-yl-[4-([1,2,3,4]tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone

Formula

C19 H17 N7 O2

Formal charge

0

Molecular weight

375.384 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4c(Nc1c3n(c2c(n1)cccc2)nnn3)ccc(c4)C(=O)N5CCOCC5
SMILES CACTVS 3.385 O=C(N1CCOCC1)c2ccc(Nc3nc4ccccc4n5nnnc35)cc2
SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)nc(c3n2nnn3)Nc4ccc(cc4)C(=O)N5CCOCC5
Canonical SMILES CACTVS 3.385 O=C(N1CCOCC1)c2ccc(Nc3nc4ccccc4n5nnnc35)cc2
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)nc(c3n2nnn3)Nc4ccc(cc4)C(=O)N5CCOCC5

IUPAC InChI

InChI=1S/C19H17N7O2/c27-19(25-9-11-28-12-10-25)13-5-7-14(8-6-13)20-17-18-22-23-24-26(18)16-4-2-1-3-15(16)21-17/h1-8H,9-12H2,(H,20,21)

IUPAC InChI key

HWBRIQBWLONMBS-UHFFFAOYSA-N
59B

wwPDB Information

Atom count

45 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-08-26

Last modified at

2016-09-02

Status

Released

Obsoleted

Not Assigned