Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

8L2 : Summary

Code

8L2

One-letter code

X

Molecule name

(2~{S})-3-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-3-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]propanoic acid

Formula

C18 H29 N4 O7 P

Formal charge

0

Molecular weight

444.419 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[CH](CN)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CC(C)CC(C(=O)NC(CN)C(=O)O)NP(=O)(CNC(=O)OCc1ccccc1)O
Canonical SMILES CACTVS 3.385 CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CN)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)C[C@@H](C(=O)N[C@@H](CN)C(=O)O)NP(=O)(CNC(=O)OCc1ccccc1)O

IUPAC InChI

InChI=1S/C18H29N4O7P/c1-12(2)8-14(16(23)21-15(9-19)17(24)25)22-30(27,28)11-20-18(26)29-10-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11,19H2,1-2H3,(H,20,26)(H,21,23)(H,24,25)(H2,22,27,28)/t14-,15-/m0/s1

IUPAC InChI key

XMQOUWSDXLWVTQ-GJZGRUSLSA-N
8L2

wwPDB Information

Atom count

59 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-09

Last modified at

2017-06-16

Status

Released

Obsoleted

Not Assigned