Chemical Components in the PDB

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L98 : Summary

Code

L98

One-letter code

X

Molecule name

(2R)-2-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-3-SULFANYLPROPANOIC ACID

Synonyms

2-(3-GUANIDINOPHENYL)-3-MERCAPTOPROPANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-2-(3-carbamimidamidophenyl)-3-sulfanylpropanoic acid
OpenEye OEToolkits 1.5.0 (2R)-2-(3-carbamimidamidophenyl)-3-sulfanyl-propanoic acid

Formula

C10 H13 N3 O2 S

Formal charge

0

Molecular weight

239.294 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(c1cc(NC(=[N@H])N)ccc1)CS
SMILES CACTVS 3.341 NC(=N)Nc1cccc(c1)[CH](CS)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)NC(=N)N)C(CS)C(=O)O
Canonical SMILES CACTVS 3.341 NC(=N)Nc1cccc(c1)[C@@H](CS)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)NC(=N)N)[C@@H](CS)C(=O)O

IUPAC InChI

InChI=1S/C10H13N3O2S/c11-10(12)13-7-3-1-2-6(4-7)8(5-16)9(14)15/h1-4,8,16H,5H2,(H,14,15)(H4,11,12,13)/t8-/m1/s1

IUPAC InChI key

YHBCRXAIIVZWEW-MRVPVSSYSA-N
L98

wwPDB Information

Atom count

29 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-04-28

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned