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2F0 : Summary

Code

2F0

One-letter code

X

Molecule name

2-chloro-5-{[(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}propan-2-yl)carbamoyl]amino}benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-chloro-5-{[(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}propan-2-yl)carbamoyl]amino}benzamide
OpenEye OEToolkits 1.7.6 2-chloranyl-5-[2-[3-[(E)-C-methyl-N-oxidanyl-carbonimidoyl]phenyl]propan-2-ylcarbamoylamino]benzamide

Formula

C19 H21 Cl N4 O3

Formal charge

0

Molecular weight

388.848 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1cc(ccc1Cl)NC(=O)NC(c2cccc(\C(=N\O)C)c2)(C)C)N
SMILES CACTVS 3.385 CC(=NO)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(c2)C(N)=O
SMILES OpenEye OEToolkits 1.7.6 CC(=NO)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)C(=O)N)Cl
Canonical SMILES CACTVS 3.385 CC(=N\O)/c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(c2)C(N)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C/C(=N\O)/c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)C(=O)N)Cl

IUPAC InChI

InChI=1S/C19H21ClN4O3/c1-11(24-27)12-5-4-6-13(9-12)19(2,3)23-18(26)22-14-7-8-16(20)15(10-14)17(21)25/h4-10,27H,1-3H3,(H2,21,25)(H2,22,23,26)/b24-11+

IUPAC InChI key

NRJRCKIOCQMNMC-BHGWPJFGSA-N
2F0

wwPDB Information

Atom count

48 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-03

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned