Chemical Components in the PDB

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1WM : Summary

Code

1WM

One-letter code

X

Molecule name

(betaS)-Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N,beta-dihydroxy-L-tyrosinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (betaS)-Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N,beta-dihydroxy-L-tyrosinamide
OpenEye OEToolkits 1.7.6 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(1S,2S)-1-(4-hydroxyphenyl)-1-oxidanyl-3-(oxidanylamino)-3-oxidanylidene-propan-2-yl]benzamide

Formula

C26 H21 N3 O5

Formal charge

0

Molecular weight

455.462 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NO)C(NC(=O)c2ccc(C#CC#Cc1ccc(N)cc1)cc2)C(O)c3ccc(O)cc3
SMILES CACTVS 3.385 Nc1ccc(cc1)C#CC#Cc2ccc(cc2)C(=O)N[CH]([CH](O)c3ccc(O)cc3)C(=O)NO
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C#CC#Cc2ccc(cc2)N)C(=O)NC(C(c3ccc(cc3)O)O)C(=O)NO
Canonical SMILES CACTVS 3.385 Nc1ccc(cc1)C#CC#Cc2ccc(cc2)C(=O)N[C@@H]([C@@H](O)c3ccc(O)cc3)C(=O)NO
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C#CC#Cc2ccc(cc2)N)C(=O)N[C@@H]([C@H](c3ccc(cc3)O)O)C(=O)NO

IUPAC InChI

InChI=1S/C26H21N3O5/c27-21-13-7-18(8-14-21)4-2-1-3-17-5-9-20(10-6-17)25(32)28-23(26(33)29-34)24(31)19-11-15-22(30)16-12-19/h5-16,23-24,30-31,34H,27H2,(H,28,32)(H,29,33)/t23-,24-/m0/s1

IUPAC InChI key

WYPQPFTULGRIPE-ZEQRLZLVSA-N
1WM

wwPDB Information

Atom count

55 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-10

Last modified at

2013-08-16

Status

Released

Obsoleted

Not Assigned