Chemical Components in the PDB

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A5F : Summary

Code

A5F

One-letter code

X

Molecule name

N-[(2S)-3-azanyl-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]-4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta -1,3-diynyl]benzamide

Synonyms

ACHN-975

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[(2~{S})-3-azanyl-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]-4-[4-[(1~{R},2~{R})-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide

Formula

C20 H23 N3 O4

Formal charge

0

Molecular weight

369.414 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)(N)[CH](NC(=O)c1ccc(cc1)C#CC#C[CH]2C[CH]2CO)C(=O)NO
SMILES OpenEye OEToolkits 2.0.6 CC(C)(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CC2CC2CO)N
Canonical SMILES CACTVS 3.385 CC(C)(N)[C@H](NC(=O)c1ccc(cc1)C#CC#C[C@@H]2C[C@H]2CO)C(=O)NO
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#C[C@@H]2C[C@H]2CO)N

IUPAC InChI

InChI=1S/C20H23N3O4/c1-20(2,21)17(19(26)23-27)22-18(25)14-9-7-13(8-10-14)5-3-4-6-15-11-16(15)12-24/h7-10,15-17,24,27H,11-12,21H2,1-2H3,(H,22,25)(H,23,26)/t15-,16+,17-/m1/s1

IUPAC InChI key

GOCUUDXEOKIQRU-IXDOHACOSA-N
A5F

wwPDB Information

Atom count

50 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-02

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned