Chemical Components in the PDB

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BR4 : Summary

Code

BR4

One-letter code

X

Molecule name

6-PHENYL-4(R)-(7-PHENYL-HEPTANOYLAMINO)-HEXANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (4R)-6-phenyl-4-[(7-phenylheptanoyl)amino]hexanoic acid
OpenEye OEToolkits 1.5.0 (4R)-6-phenyl-4-(7-phenylheptanoylamino)hexanoic acid

Formula

C25 H33 N O3

Formal charge

0

Molecular weight

395.534 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCC(NC(=O)CCCCCCc1ccccc1)CCc2ccccc2
SMILES CACTVS 3.341 OC(=O)CC[CH](CCc1ccccc1)NC(=O)CCCCCCc2ccccc2
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CCCCCCC(=O)NC(CCc2ccccc2)CCC(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)CC[C@@H](CCc1ccccc1)NC(=O)CCCCCCc2ccccc2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CCCCCCC(=O)N[C@H](CCc2ccccc2)CCC(=O)O

IUPAC InChI

InChI=1S/C25H33NO3/c27-24(16-10-2-1-5-11-21-12-6-3-7-13-21)26-23(19-20-25(28)29)18-17-22-14-8-4-9-15-22/h3-4,6-9,12-15,23H,1-2,5,10-11,16-20H2,(H,26,27)(H,28,29)/t23-/m1/s1

IUPAC InChI key

SMNHQYPORNSAQH-HSZRJFAPSA-N
BR4

wwPDB Information

Atom count

62 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-01-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned