Chemical Components in the PDB

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4BM : Summary

Code

4BM

One-letter code

X

Molecule name

N-{[(2R)-2,3-dihydroxypropyl]oxy}-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{[(2R)-2,3-dihydroxypropyl]oxy}-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide
OpenEye OEToolkits 1.5.0 N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluoro-2-[(2-fluoro-4-iodo-phenyl)amino]benzamide

Formula

C16 H14 F3 I N2 O4

Formal charge

0

Molecular weight

482.193 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NOCC(O)CO)c1c(c(F)c(F)cc1)Nc2ccc(I)cc2F
SMILES CACTVS 3.341 OC[CH](O)CONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2F
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)NOCC(CO)O
Canonical SMILES CACTVS 3.341 OC[C@@H](O)CONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2F
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)NOC[C@@H](CO)O

IUPAC InChI

InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1

IUPAC InChI key

SUDAHWBOROXANE-SECBINFHSA-N
4BM

wwPDB Information

Atom count

40 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-10-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned