Chemical Components in the PDB

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682 : Summary

Code

682

One-letter code

X

Molecule name

N~2~-(AMINOCARBONYL)-N~1~-{4-{[AMINO(IMINO)METHYL]AMINO}-1-[HYDROXY(1,3-THIAZOL-2-YL)METHYL]BUTYL}VALINAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{(1S)-4-carbamimidamido-1-[(S)-hydroxy(1,3-thiazol-2-yl)methyl]butyl}-N~2~-carbamoyl-L-valinamide
OpenEye OEToolkits 1.5.0 (2S)-2-(aminocarbonylamino)-N-[(1S,2S)-5-carbamimidamido-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-methyl-butanamide

Formula

C15 H27 N7 O3 S

Formal charge

0

Molecular weight

385.485 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N)NC(C(=O)NC(C(O)c1nccs1)CCCNC(=[N@H])N)C(C)C
SMILES CACTVS 3.341 CC(C)[CH](NC(N)=O)C(=O)N[CH](CCCNC(N)=N)[CH](O)c1sccn1
SMILES OpenEye OEToolkits 1.5.0 [H]N=C(N)NCCCC(C(c1nccs1)O)NC(=O)C(C(C)C)NC(=O)N
Canonical SMILES CACTVS 3.341 CC(C)[C@H](NC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)[C@H](O)c1sccn1
Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C(\N)/NCCC[C@@H]([C@@H](c1nccs1)O)NC(=O)[C@H](C(C)C)NC(=O)N

IUPAC InChI

InChI=1S/C15H27N7O3S/c1-8(2)10(22-15(18)25)12(24)21-9(4-3-5-20-14(16)17)11(23)13-19-6-7-26-13/h6-11,23H,3-5H2,1-2H3,(H,21,24)(H4,16,17,20)(H3,18,22,25)/t9-,10-,11-/m0/s1

IUPAC InChI key

WOLWXHDYZAKRKB-DCAQKATOSA-N
682

wwPDB Information

Atom count

53 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-01-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned