Chemical Components in the PDB

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2CW : Summary

Code

2CW

One-letter code

X

Molecule name

4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hydroxy-2-methyl-1-nitroso-1-oxobutan-2-yl]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hydroxy-2-methyl-1-nitroso-1-oxobutan-2-yl]benzamide
OpenEye OEToolkits 1.7.6 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(2S,3R)-2-methyl-1-nitroso-3-oxidanyl-1-oxidanylidene-butan-2-yl]benzamide

Formula

C22 H19 N3 O4

Formal charge

0

Molecular weight

389.404 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=NC(=O)C(NC(=O)c2ccc(C#CC#Cc1ccc(N)cc1)cc2)(C)C(O)C
SMILES CACTVS 3.385 C[CH](O)[C](C)(NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)N=O
SMILES OpenEye OEToolkits 1.7.6 CC(C(C)(C(=O)N=O)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)O
Canonical SMILES CACTVS 3.385 C[C@@H](O)[C@](C)(NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)N=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H]([C@@](C)(C(=O)N=O)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)O

IUPAC InChI

InChI=1S/C22H19N3O4/c1-15(26)22(2,21(28)25-29)24-20(27)18-11-7-16(8-12-18)5-3-4-6-17-9-13-19(23)14-10-17/h7-15,26H,23H2,1-2H3,(H,24,27)/t15-,22+/m1/s1

IUPAC InChI key

TVYJPPDJMQUKRB-QRQCRPRQSA-N
2CW

wwPDB Information

Atom count

48 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-20

Last modified at

2013-10-18

Status

Released

Obsoleted

Not Assigned