Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

2QP : Summary

Code

2QP

One-letter code

X

Molecule name

N~2~-{[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-{[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine
OpenEye OEToolkits 1.7.6 (2S)-2-[[(2S)-3-(furan-2-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoylamino]-6-[(4-iodophenyl)carbonylamino]hexanoic acid

Formula

C21 H24 I N3 O7

Formal charge

0

Molecular weight

557.336 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Ic1ccc(cc1)C(=O)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)Cc2occc2
SMILES CACTVS 3.385 OC(=O)[CH](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[CH](Cc2occc2)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1cc(oc1)CC(C(=O)O)NC(=O)NC(CCCCNC(=O)c2ccc(cc2)I)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[C@@H](Cc2occc2)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(oc1)C[C@@H](C(=O)O)NC(=O)N[C@@H](CCCCNC(=O)c2ccc(cc2)I)C(=O)O

IUPAC InChI

InChI=1S/C21H24IN3O7/c22-14-8-6-13(7-9-14)18(26)23-10-2-1-5-16(19(27)28)24-21(31)25-17(20(29)30)12-15-4-3-11-32-15/h3-4,6-9,11,16-17H,1-2,5,10,12H2,(H,23,26)(H,27,28)(H,29,30)(H2,24,25,31)/t16-,17-/m0/s1

IUPAC InChI key

XDHPABCLBICMJM-IRXDYDNUSA-N
2QP

wwPDB Information

Atom count

56 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-09

Last modified at

2014-05-16

Status

Released

Obsoleted

Not Assigned