Chemical Components in the PDB

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XC1 : Summary

Code

XC1

One-letter code

X

Molecule name

N-[(3,5-dichlorophenyl)sulfonyl]-L-isoleucyl-N-hydroxy-L-norvalinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(3,5-dichlorophenyl)sulfonyl]-L-isoleucyl-N-hydroxy-L-norvalinamide
OpenEye OEToolkits 2.0.7 (2~{S},3~{S})-2-[[3,5-bis(chloranyl)phenyl]sulfonylamino]-3-methyl-~{N}-[(2~{S})-1-(oxidanylamino)-1-oxidanylidene-pentan-2-yl]pentanamide

Formula

C17 H25 Cl2 N3 O5 S

Formal charge

0

Molecular weight

454.369 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C(CC)C)(C(=O)NC(C(=O)NO)CCC)NS(c1cc(cc(c1)Cl)Cl)(=O)=O
SMILES CACTVS 3.385 CCC[CH](NC(=O)[CH](N[S](=O)(=O)c1cc(Cl)cc(Cl)c1)[CH](C)CC)C(=O)NO
SMILES OpenEye OEToolkits 2.0.7 CCCC(C(=O)NO)NC(=O)C(C(C)CC)NS(=O)(=O)c1cc(cc(c1)Cl)Cl
Canonical SMILES CACTVS 3.385 CCC[C@H](NC(=O)[C@@H](N[S](=O)(=O)c1cc(Cl)cc(Cl)c1)[C@@H](C)CC)C(=O)NO
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC[C@@H](C(=O)NO)NC(=O)[C@H]([C@@H](C)CC)NS(=O)(=O)c1cc(cc(c1)Cl)Cl

IUPAC InChI

InChI=1S/C17H25Cl2N3O5S/c1-4-6-14(16(23)21-25)20-17(24)15(10(3)5-2)22-28(26,27)13-8-11(18)7-12(19)9-13/h7-10,14-15,22,25H,4-6H2,1-3H3,(H,20,24)(H,21,23)/t10-,14-,15-/m0/s1

IUPAC InChI key

VNYSFABAYGTWDO-LKTVYLICSA-N
XC1

wwPDB Information

Atom count

53 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-12-09

Last modified at

2021-04-09

Status

Released

Obsoleted

Not Assigned