Chemical Components in the PDB

pdbe.org/chem
spacer

0XZ : Summary

Code

0XZ

One-letter code

X

Molecule name

4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
OpenEye OEToolkits 1.7.6 4-azanyl-N-[(1S)-1-(4-chlorophenyl)-3-oxidanyl-propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

Formula

C21 H25 Cl N6 O2

Formal charge

0

Molecular weight

428.915 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc(cc1)C(NC(=O)C4(N)CCN(c2ncnc3c2ccn3)CC4)CCO
SMILES CACTVS 3.370 NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)N[CH](CCO)c4ccc(Cl)cc4
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C(CCO)NC(=O)C2(CCN(CC2)c3c4cc[nH]c4ncn3)N)Cl
Canonical SMILES CACTVS 3.370 NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)N[C@@H](CCO)c4ccc(Cl)cc4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1[C@H](CCO)NC(=O)C2(CCN(CC2)c3c4cc[nH]c4ncn3)N)Cl

IUPAC InChI

InChI=1S/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/t17-/m0/s1

IUPAC InChI key

JDUBGYFRJFOXQC-KRWDZBQOSA-N
0XZ

wwPDB Information

Atom count

55 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-09-07

Last modified at

2013-02-22

Status

Released

Obsoleted

Not Assigned