Chemical Components in the PDB

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28W : Summary

Code

28W

One-letter code

X

Molecule name

3-[(1R)-2-(benzylamino)-1-{[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]amino}-2-oxoethyl]-6-chloro-N-hydroxy-1H-indole-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(1R)-2-(benzylamino)-1-{[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]amino}-2-oxoethyl]-6-chloro-N-hydroxy-1H-indole-2-carboxamide
OpenEye OEToolkits 1.7.6 6-chloranyl-3-[1-[[(2S)-4-methyl-1-(oxidanylamino)-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-2-[(phenylmethyl)amino]ethyl]-N-oxidanyl-1H-indole-2-carboxamide

Formula

C24 H28 Cl N5 O5

Formal charge

0

Molecular weight

501.963 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NO)C(NC(c2c1ccc(Cl)cc1nc2C(=O)NO)C(=O)NCc3ccccc3)CC(C)C
SMILES CACTVS 3.385 CC(C)C[CH](N[CH](C(=O)NCc1ccccc1)c2c([nH]c3cc(Cl)ccc23)C(=O)NO)C(=O)NO
SMILES OpenEye OEToolkits 1.7.6 CC(C)CC(C(=O)NO)NC(c1c2ccc(cc2[nH]c1C(=O)NO)Cl)C(=O)NCc3ccccc3
Canonical SMILES CACTVS 3.385 CC(C)C[C@H](N[C@@H](C(=O)NCc1ccccc1)c2c([nH]c3cc(Cl)ccc23)C(=O)NO)C(=O)NO
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)C[C@@H](C(=O)NO)NC(c1c2ccc(cc2[nH]c1C(=O)NO)Cl)C(=O)NCc3ccccc3

IUPAC InChI

InChI=1S/C24H28ClN5O5/c1-13(2)10-18(22(31)29-34)28-20(23(32)26-12-14-6-4-3-5-7-14)19-16-9-8-15(25)11-17(16)27-21(19)24(33)30-35/h3-9,11,13,18,20,27-28,34-35H,10,12H2,1-2H3,(H,26,32)(H,29,31)(H,30,33)/t18-,20+/m0/s1

IUPAC InChI key

VRQFWSWBTGHUMK-AZUAARDMSA-N
28W

wwPDB Information

Atom count

63 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-11

Last modified at

2013-11-08

Status

Released

Obsoleted

Not Assigned