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3BM : Summary

Code

3BM

One-letter code

X

Molecule name

2-[(2-chloro-4-iodophenyl)amino]-N-{[(2R)-2,3-dihydroxypropyl]oxy}-3,4-difluorobenzamide

Systematic names

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

Formula

C16 H14 Cl F2 I N2 O4

Formal charge

0

Molecular weight

498.648 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc2cc(I)ccc2Nc1c(C(=O)NOCC(O)CO)ccc(F)c1F
SMILES CACTVS 3.341 OC[CH](O)CONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2Cl
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1I)Cl)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)cc2Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1I)Cl)Nc2c(ccc(c2F)F)C(=O)NOC[C@@H](CO)O

IUPAC InChI

InChI=1S/C16H14ClF2IN2O4/c17-11-5-8(20)1-4-13(11)21-15-10(2-3-12(18)14(15)19)16(25)22-26-7-9(24)6-23/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1

IUPAC InChI key

FCADPEDUULETPK-SECBINFHSA-N
3BM

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

2008-10-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned