Chemical Components in the PDB

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XM1 : Summary

Code

XM1

One-letter code

X

Molecule name

(2S)-2-(4-chlorobenzyl)-3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-3-amino-2-(4-chlorobenzyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
OpenEye OEToolkits 1.7.0 (2S)-2-(aminomethyl)-3-(4-chlorophenyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one

Formula

C20 H23 Cl N6 O

Formal charge

0

Molecular weight

398.889 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N3CCN(c1ncnc2c1ccn2)CC3)C(Cc4ccc(Cl)cc4)CN
SMILES CACTVS 3.370 NC[CH](Cc1ccc(Cl)cc1)C(=O)N2CCN(CC2)c3ncnc4[nH]ccc34
SMILES OpenEye OEToolkits 1.7.0 c1cc(ccc1CC(CN)C(=O)N2CCN(CC2)c3c4cc[nH]c4ncn3)Cl
Canonical SMILES CACTVS 3.370 NC[C@H](Cc1ccc(Cl)cc1)C(=O)N2CCN(CC2)c3ncnc4[nH]ccc34
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(ccc1C[C@@H](CN)C(=O)N2CCN(CC2)c3c4cc[nH]c4ncn3)Cl

IUPAC InChI

InChI=1S/C20H23ClN6O/c21-16-3-1-14(2-4-16)11-15(12-22)20(28)27-9-7-26(8-10-27)19-17-5-6-23-18(17)24-13-25-19/h1-6,13,15H,7-12,22H2,(H,23,24,25)/t15-/m0/s1

IUPAC InChI key

IYQSFRNHWXBIKV-HNNXBMFYSA-N
XM1

wwPDB Information

Atom count

51 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-08-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned