Chemical Components in the PDB

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HM9 : Summary

Code

HM9

One-letter code

X

Molecule name

6-(3-CARBAMIMIDAMIDOPROPYL)-3,5-DIHYDROXYPYRAZINE-2-CARBOTHIOIC S-ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 6-(3-carbamimidamidopropyl)-3,5-dihydroxypyrazine-2-carbothioic S-acid
OpenEye OEToolkits 1.7.0 6-(3-carbamimidamidopropyl)-3,5-dihydroxy-pyrazine-2-carbothioic S-acid

Formula

C9 H13 N5 O3 S

Formal charge

0

Molecular weight

271.296 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(S)c1nc(c(O)nc1O)CCCNC(=[N@H])N
SMILES CACTVS 3.370 NC(=N)NCCCc1nc(C(S)=O)c(O)nc1O
SMILES OpenEye OEToolkits 1.7.0 C(Cc1c(nc(c(n1)C(=O)S)O)O)CNC(=N)N
Canonical SMILES CACTVS 3.370 NC(=N)NCCCc1nc(C(S)=O)c(O)nc1O
Canonical SMILES OpenEye OEToolkits 1.7.0 C(Cc1c(nc(c(n1)C(=O)S)O)O)CNC(=N)N

IUPAC InChI

InChI=1S/C9H13N5O3S/c10-9(11)12-3-1-2-4-6(15)14-7(16)5(13-4)8(17)18/h1-3H2,(H,17,18)(H4,10,11,12)(H2,14,15,16)

IUPAC InChI key

PSYKANVHSUDXBZ-UHFFFAOYSA-N
HM9

wwPDB Information

Atom count

31 (18 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2011-04-18

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned