Chemical Components in the PDB

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X8H : Summary

Code

X8H

One-letter code

X

Molecule name

(1R,3S,4Z)-3-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-4-iminocyclopentane-1-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,3S,4Z)-3-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-4-iminocyclopentane-1-carboxylic acid
OpenEye OEToolkits 2.0.7 (1~{R},4~{S})-3-azanylidene-4-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methyl]cyclopentane-1-carboxylic acid

Formula

C14 H19 N2 O7 P

Formal charge

0

Molecular weight

358.284 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc1c(CC2CC(CC2=N)C(=O)O)c(cnc1C)COP(=O)(O)O
SMILES CACTVS 3.385 Cc1ncc(CO[P](O)(O)=O)c(C[CH]2C[CH](CC2=N)C(O)=O)c1O
SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(c(cn1)COP(=O)(O)O)CC2CC(CC2=N)C(=O)O)O
Canonical SMILES CACTVS 3.385 Cc1ncc(CO[P](O)(O)=O)c(C[C@@H]2C[C@H](CC2=N)C(O)=O)c1O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(c(cn1)COP(=O)(O)O)C[C@@H]2C[C@H](CC2=N)C(=O)O)O

IUPAC InChI

InChI=1S/C14H19N2O7P/c1-7-13(17)11(10(5-16-7)6-23-24(20,21)22)3-8-2-9(14(18)19)4-12(8)15/h5,8-9,15,17H,2-4,6H2,1H3,(H,18,19)(H2,20,21,22)/b15-12-/t8-,9+/m0/s1

IUPAC InChI key

CTOWFYUCLIAQOJ-XPIHRMQRSA-N
X8H

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-11-06

Last modified at

2023-02-17

Status

Released

Obsoleted

Not Assigned