Chemical Components in the PDB

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M04 : Summary

Code

M04

One-letter code

X

Molecule name

1-[4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine

Systematic names

ProgramVersionName
ACDLabs 10.04 1-[4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
OpenEye OEToolkits 1.5.0 [4-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[3,2-e]pyrimidin-4-yl)piperidin-4-yl]methanamine

Formula

C19 H22 Cl N5

Formal charge

0

Molecular weight

355.864 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1ccc(cc1)CC4(CCN(c2ncnc3c2ccn3)CC4)CN
SMILES CACTVS 3.341 NCC1(CCN(CC1)c2ncnc3[nH]ccc23)Cc4ccc(Cl)cc4
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)CN)Cl
Canonical SMILES CACTVS 3.341 NCC1(CCN(CC1)c2ncnc3[nH]ccc23)Cc4ccc(Cl)cc4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)CN)Cl

IUPAC InChI

InChI=1S/C19H22ClN5/c20-15-3-1-14(2-4-15)11-19(12-21)6-9-25(10-7-19)18-16-5-8-22-17(16)23-13-24-18/h1-5,8,13H,6-7,9-12,21H2,(H,22,23,24)

IUPAC InChI key

KCWPSUKJCKZEAO-UHFFFAOYSA-N
M04

wwPDB Information

Atom count

47 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2008-02-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned