Chemical Components in the PDB

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2X5 : Summary

Code

2X5

One-letter code

X

Molecule name

(4R,4a'R,10a'R)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]chromen]-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 (4R,4a'R,10a'R)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]chromen]-2-amine
OpenEye OEToolkits 1.7.6 (4aR,5R,10aR)-7-(5-chloranylpyridin-3-yl)spiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-2'-amine

Formula

C19 H18 Cl N3 O3

Formal charge

0

Molecular weight

371.818 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc(cnc1)c5cc3c(OC4COCCC4C32N=C(OC2)N)cc5
SMILES CACTVS 3.385 NC1=N[C]2(CO1)[CH]3CCOC[CH]3Oc4ccc(cc24)c5cncc(Cl)c5
SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1c3cc(cnc3)Cl)C4(COC(=N4)N)C5CCOCC5O2
Canonical SMILES CACTVS 3.385 NC1=N[C@]2(CO1)[C@H]3CCOC[C@@H]3Oc4ccc(cc24)c5cncc(Cl)c5
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1c3cc(cnc3)Cl)[C@@]4(COC(=N4)N)[C@H]5CCOC[C@@H]5O2

IUPAC InChI

InChI=1S/C19H18ClN3O3/c20-13-5-12(7-22-8-13)11-1-2-16-15(6-11)19(10-25-18(21)23-19)14-3-4-24-9-17(14)26-16/h1-2,5-8,14,17H,3-4,9-10H2,(H2,21,23)/t14-,17-,19+/m0/s1

IUPAC InChI key

BGRWOLNAPSRJIS-UCLAIMLFSA-N
2X5

wwPDB Information

Atom count

44 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-04-01

Last modified at

2014-05-09

Status

Released

Obsoleted

Not Assigned