Chemical Components in the PDB

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ZQY : Summary

Code

ZQY

One-letter code

X

Molecule name

2-methoxy-6-propyl-N-(2-{4-[(1H-tetrazol-5-yl)methoxy]phenyl}ethyl)thieno[2,3-d]pyrimidin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 2-methoxy-6-propyl-N-(2-{4-[(1H-tetrazol-5-yl)methoxy]phenyl}ethyl)thieno[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits 2.0.7 2-methoxy-6-propyl-~{N}-[2-[4-(1~{H}-1,2,3,4-tetrazol-5-ylmethoxy)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine

Formula

C20 H23 N7 O2 S

Formal charge

0

Molecular weight

425.507 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COc1nc(NCCc2ccc(OCc3nnn[NH]3)cc2)c2cc(CCC)sc2n1
SMILES CACTVS 3.385 CCCc1sc2nc(OC)nc(NCCc3ccc(OCc4[nH]nnn4)cc3)c2c1
SMILES OpenEye OEToolkits 2.0.7 CCCc1cc2c(nc(nc2s1)OC)NCCc3ccc(cc3)OCc4[nH]nnn4
Canonical SMILES CACTVS 3.385 CCCc1sc2nc(OC)nc(NCCc3ccc(OCc4[nH]nnn4)cc3)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCc1cc2c(nc(nc2s1)OC)NCCc3ccc(cc3)OCc4[nH]nnn4

IUPAC InChI

InChI=1S/C20H23N7O2S/c1-3-4-15-11-16-18(22-20(28-2)23-19(16)30-15)21-10-9-13-5-7-14(8-6-13)29-12-17-24-26-27-25-17/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,21,22,23)(H,24,25,26,27)

IUPAC InChI key

ACCUSJFCOLLWHH-UHFFFAOYSA-N
ZQY

wwPDB Information

Atom count

53 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-21

Last modified at

2021-07-02

Status

Released

Obsoleted

Not Assigned