Chemical Components in the PDB

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X6I : Summary

Code

X6I

One-letter code

X

Molecule name

S-{2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]ethyl}-L-cysteine

Systematic names

ProgramVersionName
ACDLabs 12.01 S-{2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]ethyl}-L-cysteine
OpenEye OEToolkits 2.0.7 (2~{R})-2-azanyl-3-[2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]ethylsulfanyl]propanoic acid

Formula

C13 H20 N3 O7 P S

Formal charge

0

Molecular weight

393.353 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc1c(/C=N/CCSCC(N)C(=O)O)c(cnc1C)COP(=O)(O)O
SMILES CACTVS 3.385 Cc1ncc(CO[P](O)(O)=O)c(C=NCCSC[CH](N)C(O)=O)c1O
SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(c(cn1)COP(=O)(O)O)C=NCCSCC(C(=O)O)N)O
Canonical SMILES CACTVS 3.385 Cc1ncc(CO[P](O)(O)=O)c(C=NCCSC[C@H](N)C(O)=O)c1O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/CCSC[C@@H](C(=O)O)N)O

IUPAC InChI

InChI=1S/C13H20N3O7PS/c1-8-12(17)10(9(4-16-8)6-23-24(20,21)22)5-15-2-3-25-7-11(14)13(18)19/h4-5,11,17H,2-3,6-7,14H2,1H3,(H,18,19)(H2,20,21,22)/b15-5+/t11-/m0/s1

IUPAC InChI key

BWEPWNLQXWSAOF-QZSDQICDSA-N
X6I

wwPDB Information

Atom count

45 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-06-02

Last modified at

2024-06-28

Status

Released

Obsoleted

Not Assigned