Chemical Components in the PDB

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995 : Summary

Code

995

One-letter code

X

Molecule name

4-METHYL-PENTANOIC ACID {1-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYLCARBAMOYL]-2-METHYL-PROPYL}-AMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(1S)-1-{[(1S)-4-[(diaminomethyl)amino]-1-(1,3-thiazol-2-ylcarbonyl)butyl]carbamoyl}-2-methylpropyl]-4-methylpentanamide
OpenEye OEToolkits 1.5.0 N-[(2S)-1-[[(2S)-5-(diaminomethylamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-methyl-1-oxo-butan-2-yl]-4-methyl-pentanamide

Formula

C20 H36 N6 O3 S

Formal charge

0

Molecular weight

440.603 Da

SMILES

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

IUPAC InChI

InChI=1S/C20H36N6O3S/c1-12(2)7-8-15(27)26-16(13(3)4)18(29)25-14(6-5-9-24-20(21)22)17(28)19-23-10-11-30-19/h10-14,16,20,24H,5-9,21-22H2,1-4H3,(H,25,29)(H,26,27)/t14-,16-/m0/s1

IUPAC InChI key

ZXELQWLUDMEUHS-HOCLYGCPSA-N
995

wwPDB Information

Atom count

66 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-05-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned