Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

XKR : Summary

Code

XKR

One-letter code

X

Molecule name

N-{(1S)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl}-5-(4-chloro-3,5-difluorophenyl)-1H-pyrrole-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{(1S)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl}-5-(4-chloro-3,5-difluorophenyl)-1H-pyrrole-2-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-[(1~{S})-2-azanyl-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1~{H}-pyrrole-2-carboxamide

Formula

C18 H17 Cl F2 N4 O3 S

Formal charge

0

Molecular weight

442.867 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(CN)c1nc(CO)c(CO)s1)c1ccc([NH]1)c1cc(F)c(Cl)c(F)c1
SMILES CACTVS 3.385 NC[CH](NC(=O)c1[nH]c(cc1)c2cc(F)c(Cl)c(F)c2)c3sc(CO)c(CO)n3
SMILES OpenEye OEToolkits 2.0.7 c1cc([nH]c1c2cc(c(c(c2)F)Cl)F)C(=O)NC(CN)c3nc(c(s3)CO)CO
Canonical SMILES CACTVS 3.385 NC[C@H](NC(=O)c1[nH]c(cc1)c2cc(F)c(Cl)c(F)c2)c3sc(CO)c(CO)n3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc([nH]c1c2cc(c(c(c2)F)Cl)F)C(=O)N[C@@H](CN)c3nc(c(s3)CO)CO

IUPAC InChI

InChI=1S/C18H17ClF2N4O3S/c19-16-9(20)3-8(4-10(16)21)11-1-2-12(23-11)17(28)24-13(5-22)18-25-14(6-26)15(7-27)29-18/h1-4,13,23,26-27H,5-7,22H2,(H,24,28)/t13-/m0/s1

IUPAC InChI key

WFPSRMKUJDKZKQ-ZDUSSCGKSA-N
XKR

wwPDB Information

Atom count

46 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-11-28

Last modified at

2023-01-06

Status

Released

Obsoleted

Not Assigned