Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

R45 : Summary

Code

R45

One-letter code

X

Molecule name

N-{(2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoyl}-L-alpha-glutamyl-L-al pha-glutamine

Synonyms

RXP470A

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{(2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoyl}-L-alpha-glutamyl-L-alpha-glutamine
OpenEye OEToolkits 1.7.6 (4S)-5-azanyl-4-[[(2S)-2-[[(2S)-2-[[(4-bromophenyl)-oxidanyl-phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanylidene-pentanoic acid

Formula

C29 H32 Br N4 O10 P

Formal charge

0

Molecular weight

707.463 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCC(C(=O)N)NC(=O)C(NC(=O)C(CP(=O)(O)c1ccc(Br)cc1)Cc3onc(c2ccccc2)c3)CCC(=O)O
SMILES CACTVS 3.370 NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc1onc(c1)c2ccccc2)C[P](O)(=O)c3ccc(Br)cc3
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2cc(on2)CC(CP(=O)(c3ccc(cc3)Br)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N
Canonical SMILES CACTVS 3.370 NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1onc(c1)c2ccccc2)C[P](O)(=O)c3ccc(Br)cc3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2cc(on2)C[C@H](CP(=O)(c3ccc(cc3)Br)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N

IUPAC InChI

InChI=1S/C29H32BrN4O10P/c30-19-6-8-21(9-7-19)45(42,43)16-18(14-20-15-24(34-44-20)17-4-2-1-3-5-17)28(40)33-23(11-13-26(37)38)29(41)32-22(27(31)39)10-12-25(35)36/h1-9,15,18,22-23H,10-14,16H2,(H2,31,39)(H,32,41)(H,33,40)(H,35,36)(H,37,38)(H,42,43)/t18-,22+,23+/m1/s1

IUPAC InChI key

RXBMEHOLQJITJI-LEOXJPRUSA-N

Has sub-components

 14E , GLU
R45

wwPDB Information

Atom count

77 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-04

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned