Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

2OW : Summary

Code

2OW

One-letter code

X

Molecule name

methyl 4-(2-fluoro-3-{[(6-methylpyridin-3-yl)carbamoyl]amino}benzyl)piperazine-1-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl 4-(2-fluoro-3-{[(6-methylpyridin-3-yl)carbamoyl]amino}benzyl)piperazine-1-carboxylate
OpenEye OEToolkits 1.9.2 methyl 4-[[2-fluoranyl-3-[(6-methylpyridin-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate

Formula

C20 H24 F N5 O3

Formal charge

0

Molecular weight

401.435 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC)N3CCN(Cc2c(F)c(NC(=O)Nc1ccc(nc1)C)ccc2)CC3
SMILES CACTVS 3.385 COC(=O)N1CCN(CC1)Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F
SMILES OpenEye OEToolkits 1.9.2 Cc1ccc(cn1)NC(=O)Nc2cccc(c2F)CN3CCN(CC3)C(=O)OC
Canonical SMILES CACTVS 3.385 COC(=O)N1CCN(CC1)Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1ccc(cn1)NC(=O)Nc2cccc(c2F)CN3CCN(CC3)C(=O)OC

IUPAC InChI

InChI=1S/C20H24FN5O3/c1-14-6-7-16(12-22-14)23-19(27)24-17-5-3-4-15(18(17)21)13-25-8-10-26(11-9-25)20(28)29-2/h3-7,12H,8-11,13H2,1-2H3,(H2,23,24,27)

IUPAC InChI key

RFUBTTPMWSKEIW-UHFFFAOYSA-N
2OW

wwPDB Information

Atom count

53 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-04-23

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned