Chemical Components in the PDB

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J21 : Summary

Code

J21

One-letter code

X

Molecule name

N-{[(1S)-5-({2-[2-(acetylamino)ethoxy]-4-bromobenzoyl}amino)-1-carboxypentyl]carbamoyl}-L-glutamic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{[(1S)-5-({2-[2-(acetylamino)ethoxy]-4-bromobenzoyl}amino)-1-carboxypentyl]carbamoyl}-L-glutamic acid
OpenEye OEToolkits 1.7.6 (2S)-2-[[(2S)-6-[[2-(2-acetamidoethoxy)-4-bromanyl-phenyl]carbonylamino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid

Formula

C23 H31 Br N4 O10

Formal charge

0

Molecular weight

603.417 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1c(OCCNC(=O)C)cc(Br)cc1)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)CCC(=O)O
SMILES CACTVS 3.385 CC(=O)NCCOc1cc(Br)ccc1C(=O)NCCCC[CH](NC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(=O)NCCOc1cc(ccc1C(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)Br
Canonical SMILES CACTVS 3.385 CC(=O)NCCOc1cc(Br)ccc1C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)NCCOc1cc(ccc1C(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)Br

IUPAC InChI

InChI=1S/C23H31BrN4O10/c1-13(29)25-10-11-38-18-12-14(24)5-6-15(18)20(32)26-9-3-2-4-16(21(33)34)27-23(37)28-17(22(35)36)7-8-19(30)31/h5-6,12,16-17H,2-4,7-11H2,1H3,(H,25,29)(H,26,32)(H,30,31)(H,33,34)(H,35,36)(H2,27,28,37)/t16-,17-/m0/s1

IUPAC InChI key

GEZLVAJRFLXCLD-IRXDYDNUSA-N
J21

wwPDB Information

Atom count

69 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-12-11

Last modified at

2014-06-13

Status

Released

Obsoleted

Not Assigned