Chemical Components in the PDB

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XRA : Summary

Code

XRA

One-letter code

X

Molecule name

2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine

Synonyms

Prazosin

Systematic names

ProgramVersionName
ACDLabs 12.01 [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl](furan-2-yl)methanone
OpenEye OEToolkits 1.7.0 [4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-(furan-2-yl)methanone

Formula

C19 H21 N5 O4

Formal charge

0

Molecular weight

383.401 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N3CCN(c2nc1cc(OC)c(OC)cc1c(n2)N)CC3)c4occc4
SMILES CACTVS 3.370 COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4occc4
SMILES OpenEye OEToolkits 1.7.0 COc1cc2c(cc1OC)nc(nc2N)N3CCN(CC3)C(=O)c4ccco4
Canonical SMILES CACTVS 3.370 COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4occc4
Canonical SMILES OpenEye OEToolkits 1.7.0 COc1cc2c(cc1OC)nc(nc2N)N3CCN(CC3)C(=O)c4ccco4

IUPAC InChI

InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)

IUPAC InChI key

IENZQIKPVFGBNW-UHFFFAOYSA-N
XRA

wwPDB Information

Atom count

49 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-09-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned