Chemical Components in the PDB

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QP1 : Summary

Code

QP1

One-letter code

X

Molecule name

N-{3-[(4-{4-(4-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]-1H-imidazol-5-yl}pyridin-2-yl)amino]-4-methoxyphenyl}propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{3-[(4-{4-(4-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]-1H-imidazol-5-yl}pyridin-2-yl)amino]-4-methoxyphenyl}propanamide
OpenEye OEToolkits 2.0.7 ~{N}-[3-[[4-[4-(4-fluorophenyl)-2-(2-methoxyethylsulfanyl)-1~{H}-imidazol-5-yl]pyridin-2-yl]amino]-4-methoxy-phenyl]propanamide

Formula

C27 H28 F N5 O3 S

Formal charge

0

Molecular weight

521.606 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(ccc(c1)F)c4c(c3cc(Nc2cc(ccc2OC)NC(CC)=O)ncc3)nc(SCCOC)n4
SMILES CACTVS 3.385 CCC(=O)Nc1ccc(OC)c(Nc2cc(ccn2)c3[nH]c(SCCOC)nc3c4ccc(F)cc4)c1
SMILES OpenEye OEToolkits 2.0.7 CCC(=O)Nc1ccc(c(c1)Nc2cc(ccn2)c3c(nc([nH]3)SCCOC)c4ccc(cc4)F)OC
Canonical SMILES CACTVS 3.385 CCC(=O)Nc1ccc(OC)c(Nc2cc(ccn2)c3[nH]c(SCCOC)nc3c4ccc(F)cc4)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC(=O)Nc1ccc(c(c1)Nc2cc(ccn2)c3c(nc([nH]3)SCCOC)c4ccc(cc4)F)OC

IUPAC InChI

InChI=1S/C27H28FN5O3S/c1-4-24(34)30-20-9-10-22(36-3)21(16-20)31-23-15-18(11-12-29-23)26-25(17-5-7-19(28)8-6-17)32-27(33-26)37-14-13-35-2/h5-12,15-16H,4,13-14H2,1-3H3,(H,29,31)(H,30,34)(H,32,33)

IUPAC InChI key

ROSRKSKXAAIZOG-UHFFFAOYSA-N
QP1

wwPDB Information

Atom count

65 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-12-05

Last modified at

2020-04-17

Status

Released

Obsoleted

Not Assigned