Chemical Components in the PDB

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462 : Summary

Code

462

One-letter code

X

Molecule name

N-[amino(imino)methyl]-2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)-3-thienyl]acetamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-carbamimidoyl-2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)thiophen-3-yl]acetamide
OpenEye OEToolkits 1.5.0 N-carbamimidoyl-2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)thiophen-3-yl]ethanamide

Formula

C22 H22 Cl N3 O2 S

Formal charge

0

Molecular weight

427.947 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc3ccccc3c2scc(c1ccc(OCCC)cc1)c2CC(=O)NC(=[N@H])N
SMILES CACTVS 3.341 CCCOc1ccc(cc1)c2csc(c2CC(=O)NC(N)=N)c3ccccc3Cl
SMILES OpenEye OEToolkits 1.5.0 [H]N=C(N)NC(=O)Cc1c(csc1c2ccccc2Cl)c3ccc(cc3)OCCC
Canonical SMILES CACTVS 3.341 CCCOc1ccc(cc1)c2csc(c2CC(=O)NC(N)=N)c3ccccc3Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C(\N)/NC(=O)Cc1c(csc1c2ccccc2Cl)c3ccc(cc3)OCCC

IUPAC InChI

InChI=1S/C22H22ClN3O2S/c1-2-11-28-15-9-7-14(8-10-15)18-13-29-21(16-5-3-4-6-19(16)23)17(18)12-20(27)26-22(24)25/h3-10,13H,2,11-12H2,1H3,(H4,24,25,26,27)

IUPAC InChI key

VZSMTBLDWPKVRW-UHFFFAOYSA-N
462

wwPDB Information

Atom count

51 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-09-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned