Chemical Components in the PDB

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54S : Summary

Code

54S

One-letter code

X

Molecule name

N-[(2-chlorobiphenyl-4-yl)methyl]-beta-alanyl-N-(3-carboxyphenyl)-beta-alaninamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2-chlorobiphenyl-4-yl)methyl]-beta-alanyl-N-(3-carboxyphenyl)-beta-alaninamide
OpenEye OEToolkits 1.9.2 3-[3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propanoylamino]propanoylamino]benzoic acid

Formula

C26 H26 Cl N3 O4

Formal charge

0

Molecular weight

479.955 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(CC(NCCC(Nc1cc(ccc1)C(O)=O)=O)=O)NCc2ccc(c(c2)Cl)c3ccccc3
SMILES CACTVS 3.385 OC(=O)c1cccc(NC(=O)CCNC(=O)CCNCc2ccc(c(Cl)c2)c3ccccc3)c1
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)c2ccc(cc2Cl)CNCCC(=O)NCCC(=O)Nc3cccc(c3)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1cccc(NC(=O)CCNC(=O)CCNCc2ccc(c(Cl)c2)c3ccccc3)c1
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)c2ccc(cc2Cl)CNCCC(=O)NCCC(=O)Nc3cccc(c3)C(=O)O

IUPAC InChI

InChI=1S/C26H26ClN3O4/c27-23-15-18(9-10-22(23)19-5-2-1-3-6-19)17-28-13-11-24(31)29-14-12-25(32)30-21-8-4-7-20(16-21)26(33)34/h1-10,15-16,28H,11-14,17H2,(H,29,31)(H,30,32)(H,33,34)

IUPAC InChI key

NZDQDPKZQDWCOF-UHFFFAOYSA-N
54S

wwPDB Information

Atom count

60 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-07-24

Last modified at

2016-07-22

Status

Released

Obsoleted

Not Assigned