Chemical Components in the PDB

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FYI : Summary

Code

FYI

One-letter code

X

Molecule name

N-{(2S)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]butanoyl}-L-isoleucyl-L-aspartamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{(2S)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]butanoyl}-L-isoleucyl-L-aspartamide
OpenEye OEToolkits 1.7.0 [4-[(2S)-2-[[(2S,3S)-1-[[(2S)-1,4-bis(azanyl)-1,4-dioxo-butan-2-yl]amino]-3-methyl-1-oxo-pentan-2-yl]carbamoyl]-4-(methylamino)-4-oxo-butyl]phenyl] dihydrogen phosphate

Formula

C22 H34 N5 O9 P

Formal charge

0

Molecular weight

543.507 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N)C(NC(=O)C(NC(=O)C(CC(=O)NC)Cc1ccc(OP(=O)(O)O)cc1)C(C)CC)CC(=O)N
SMILES CACTVS 3.370 CC[CH](C)[CH](NC(=O)[CH](CC(=O)NC)Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N[CH](CC(N)=O)C(N)=O
SMILES OpenEye OEToolkits 1.7.0 CCC(C)C(C(=O)NC(CC(=O)N)C(=O)N)NC(=O)C(Cc1ccc(cc1)OP(=O)(O)O)CC(=O)NC
Canonical SMILES CACTVS 3.370 CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)NC)Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N[C@@H](CC(N)=O)C(N)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N)NC(=O)[C@@H](Cc1ccc(cc1)OP(=O)(O)O)CC(=O)NC

IUPAC InChI

InChI=1S/C22H34N5O9P/c1-4-12(2)19(22(32)26-16(20(24)30)11-17(23)28)27-21(31)14(10-18(29)25-3)9-13-5-7-15(8-6-13)36-37(33,34)35/h5-8,12,14,16,19H,4,9-11H2,1-3H3,(H2,23,28)(H2,24,30)(H,25,29)(H,26,32)(H,27,31)(H2,33,34,35)/t12-,14-,16-,19-/m0/s1

IUPAC InChI key

UEYBGJJDTRNDGF-HAHWVIBASA-N

Has sub-components

 FY0 , ILE , ASN , NH2
FYI

wwPDB Information

Atom count

71 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-09-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned