Chemical Components in the PDB

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0Y8 : Summary

Code

0Y8

One-letter code

P

Molecule name

(4R)-4-[(7-bromoisoquinolin-1-yl)oxy]-L-proline

Systematic names

ProgramVersionName
ACDLabs 12.01 (4R)-4-[(7-bromoisoquinolin-1-yl)oxy]-L-proline
OpenEye OEToolkits 1.7.6 (2S,4R)-4-(7-bromanylisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid

Formula

C14 H13 Br N2 O3

Formal charge

0

Molecular weight

337.169 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C3NCC(Oc1nccc2c1cc(Br)cc2)C3
SMILES CACTVS 3.370 OC(=O)[CH]1C[CH](CN1)Oc2nccc3ccc(Br)cc23
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc2c1ccnc2OC3CC(NC3)C(=O)O)Br
Canonical SMILES CACTVS 3.370 OC(=O)[C@@H]1C[C@H](CN1)Oc2nccc3ccc(Br)cc23
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc2c1ccnc2O[C@@H]3C[C@H](NC3)C(=O)O)Br

IUPAC InChI

InChI=1S/C14H13BrN2O3/c15-9-2-1-8-3-4-16-13(11(8)5-9)20-10-6-12(14(18)19)17-7-10/h1-5,10,12,17H,6-7H2,(H,18,19)/t10-,12+/m1/s1

IUPAC InChI key

AXTJAJXOHLUNEA-PWSUYJOCSA-N
0Y8

wwPDB Information

Atom count

33 (20 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

PRO

Defined at

2012-09-12

Last modified at

2012-12-07

Status

Released

Obsoleted

Not Assigned