Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

551 : Summary

Code

551

One-letter code

X

Molecule name

methyl 3-[(3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propyl)amino]-3-oxopropanoate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl 3-[(3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propyl)amino]-3-oxopropanoate
OpenEye OEToolkits 1.9.2 methyl 3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propylamino]-3-oxidanylidene-propanoate

Formula

C20 H23 Cl N2 O3

Formal charge

0

Molecular weight

374.861 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=O)(CC(=O)NCCCNCc1cc(c(cc1)c2ccccc2)Cl)OC
SMILES CACTVS 3.385 COC(=O)CC(=O)NCCCNCc1ccc(c(Cl)c1)c2ccccc2
SMILES OpenEye OEToolkits 1.9.2 COC(=O)CC(=O)NCCCNCc1ccc(c(c1)Cl)c2ccccc2
Canonical SMILES CACTVS 3.385 COC(=O)CC(=O)NCCCNCc1ccc(c(Cl)c1)c2ccccc2
Canonical SMILES OpenEye OEToolkits 1.9.2 COC(=O)CC(=O)NCCCNCc1ccc(c(c1)Cl)c2ccccc2

IUPAC InChI

InChI=1S/C20H23ClN2O3/c1-26-20(25)13-19(24)23-11-5-10-22-14-15-8-9-17(18(21)12-15)16-6-3-2-4-7-16/h2-4,6-9,12,22H,5,10-11,13-14H2,1H3,(H,23,24)

IUPAC InChI key

MTDVIYKGVPWNHL-UHFFFAOYSA-N
551

wwPDB Information

Atom count

49 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-07-27

Last modified at

2016-11-25

Status

Released

Obsoleted

Not Assigned