Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

DUY : Summary

Code

DUY

One-letter code

X

Molecule name

(2S)-({4-(4-bromophenyl)-1-[1-(tert-butoxycarbonyl)-L-prolyl]piperidine-4-carbonyl}amino)(cyclopentyl)acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-({4-(4-bromophenyl)-1-[1-(tert-butoxycarbonyl)-L-prolyl]piperidine-4-carbonyl}amino)(cyclopentyl)acetic acid
OpenEye OEToolkits 2.0.6 (2~{S})-2-[[4-(4-bromophenyl)-1-[(2~{S})-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]carbonyl-piperidin-4-yl]carbonylamino]-2-cyclopentyl-ethanoic acid

Formula

C29 H40 Br N3 O6

Formal charge

0

Molecular weight

606.548 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(N3CCC(C(=O)NC(C1CCCC1)C(O)=O)(c2ccc(Br)cc2)CC3)(C4CCCN4C(OC(C)(C)C)=O)=O
SMILES CACTVS 3.385 CC(C)(C)OC(=O)N1CCC[CH]1C(=O)N2CCC(CC2)(C(=O)N[CH](C3CCCC3)C(O)=O)c4ccc(Br)cc4
SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)OC(=O)N1CCCC1C(=O)N2CCC(CC2)(c3ccc(cc3)Br)C(=O)NC(C4CCCC4)C(=O)O
Canonical SMILES CACTVS 3.385 CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N2CCC(CC2)(C(=O)N[C@@H](C3CCCC3)C(O)=O)c4ccc(Br)cc4
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N2CCC(CC2)(c3ccc(cc3)Br)C(=O)N[C@@H](C4CCCC4)C(=O)O

IUPAC InChI

InChI=1S/C29H40BrN3O6/c1-28(2,3)39-27(38)33-16-6-9-22(33)24(34)32-17-14-29(15-18-32,20-10-12-21(30)13-11-20)26(37)31-23(25(35)36)19-7-4-5-8-19/h10-13,19,22-23H,4-9,14-18H2,1-3H3,(H,31,37)(H,35,36)/t22-,23-/m0/s1

IUPAC InChI key

CZJLHKGARYEGAY-GOTSBHOMSA-N
DUY

wwPDB Information

Atom count

79 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-08

Last modified at

2018-01-05

Status

Released

Obsoleted

Not Assigned