Chemical Components in the PDB

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ZXH : Summary

Code

ZXH

One-letter code

X

Molecule name

N-(7-chloro-6-{1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl}isoquinolin-3-yl)cyclopropanecarboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(7-chloro-6-{1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl}isoquinolin-3-yl)cyclopropanecarboxamide
OpenEye OEToolkits 2.0.7 ~{N}-[7-chloranyl-6-[1-[(3~{R},4~{R})-3-methyl-4-oxidanyl-oxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]cyclopropanecarboxamide

Formula

C23 H28 Cl N3 O3

Formal charge

0

Molecular weight

429.94 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC1COCC1(C)N1CCC(CC1)c1cc2cc(NC(=O)C3CC3)ncc2cc1Cl
SMILES CACTVS 3.385 C[C]1(COC[CH]1O)N2CCC(CC2)c3cc4cc(NC(=O)C5CC5)ncc4cc3Cl
SMILES OpenEye OEToolkits 2.0.7 CC1(COCC1O)N2CCC(CC2)c3cc4cc(ncc4cc3Cl)NC(=O)C5CC5
Canonical SMILES CACTVS 3.385 C[C@]1(COC[C@@H]1O)N2CCC(CC2)c3cc4cc(NC(=O)C5CC5)ncc4cc3Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@]1(COC[C@@H]1O)N2CCC(CC2)c3cc4cc(ncc4cc3Cl)NC(=O)C5CC5

IUPAC InChI

InChI=1S/C23H28ClN3O3/c1-23(13-30-12-20(23)28)27-6-4-14(5-7-27)18-8-16-10-21(26-22(29)15-2-3-15)25-11-17(16)9-19(18)24/h8-11,14-15,20,28H,2-7,12-13H2,1H3,(H,25,26,29)/t20-,23+/m0/s1

IUPAC InChI key

AUWBKRNKWPJDOB-NZQKXSOJSA-N
ZXH

wwPDB Information

Atom count

58 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-04-17

Last modified at

2023-10-27

Status

Released

Obsoleted

Not Assigned