Chemical Components in the PDB

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HXF : Summary

Code

HXF

One-letter code

X

Molecule name

2-[[(3S)-3-acetamido-4-[[(2R)-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butyl]-(phenylmethyl)amino]ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[[(3~{S})-3-acetamido-4-[[(2~{R})-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butyl]-(phenylmethyl)amino]ethanoic acid

Formula

C18 H26 N4 O6

Formal charge

0

Molecular weight

394.422 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](NC(=O)[CH](CCN(CC(O)=O)Cc1ccccc1)NC(C)=O)C(=O)NO
SMILES OpenEye OEToolkits 2.0.7 CC(C(=O)NO)NC(=O)C(CCN(Cc1ccccc1)CC(=O)O)NC(=O)C
Canonical SMILES CACTVS 3.385 C[C@@H](NC(=O)[C@H](CCN(CC(O)=O)Cc1ccccc1)NC(C)=O)C(=O)NO
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](C(=O)NO)NC(=O)[C@H](CCN(Cc1ccccc1)CC(=O)O)NC(=O)C

IUPAC InChI

InChI=1S/C18H26N4O6/c1-12(17(26)21-28)19-18(27)15(20-13(2)23)8-9-22(11-16(24)25)10-14-6-4-3-5-7-14/h3-7,12,15,28H,8-11H2,1-2H3,(H,19,27)(H,20,23)(H,21,26)(H,24,25)/t12-,15+/m1/s1

IUPAC InChI key

MXYZTMJAXMEASS-DOMZBBRYSA-N
HXF

wwPDB Information

Atom count

54 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-02-22

Last modified at

2022-02-18

Status

Released

Obsoleted

Not Assigned