Chemical Components in the PDB

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YM5 : Summary

Code

YM5

One-letter code

X

Molecule name

(3-{4-[(2S)-2-(AMINOMETHYL)MORPHOLIN-4-YL]-7H-PYRROLO[2,3-D]PYRIMIDIN-5-YL}PHENYL)METHANOL

Systematic names

ProgramVersionName
ACDLabs 12.01 (3-{4-[(2S)-2-(aminomethyl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}phenyl)methanol
OpenEye OEToolkits 1.9.2 [3-[4-[(2S)-2-(aminomethyl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanol

Formula

C18 H21 N5 O2

Formal charge

0

Molecular weight

339.392 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1cnc4c(c1N2CC(OCC2)CN)c(c3cccc(c3)CO)cn4
SMILES CACTVS 3.385 NC[CH]1CN(CCO1)c2ncnc3[nH]cc(c4cccc(CO)c4)c23
SMILES OpenEye OEToolkits 1.9.2 c1cc(cc(c1)c2c[nH]c3c2c(ncn3)N4CCOC(C4)CN)CO
Canonical SMILES CACTVS 3.385 NC[C@H]1CN(CCO1)c2ncnc3[nH]cc(c4cccc(CO)c4)c23
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(cc(c1)c2c[nH]c3c2c(ncn3)N4CCO[C@H](C4)CN)CO

IUPAC InChI

InChI=1S/C18H21N5O2/c19-7-14-9-23(4-5-25-14)18-16-15(8-20-17(16)21-11-22-18)13-3-1-2-12(6-13)10-24/h1-3,6,8,11,14,24H,4-5,7,9-10,19H2,(H,20,21,22)/t14-/m0/s1

IUPAC InChI key

XYTDDDZEIXYDNO-AWEZNQCLSA-N
YM5

wwPDB Information

Atom count

46 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-06-06

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned