Chemical Components in the PDB

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36Q : Summary

Code

36Q

One-letter code

X

Molecule name

(2S)-3-phenyl-2-(9H-purin-6-ylamino)propan-1-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-3-phenyl-2-(9H-purin-6-ylamino)propan-1-ol
OpenEye OEToolkits 1.7.6 (2S)-3-phenyl-2-(9H-purin-6-ylamino)propan-1-ol

Formula

C14 H15 N5 O

Formal charge

0

Molecular weight

269.302 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2c1c(ncn1)c(nc2)NC(Cc3ccccc3)CO
SMILES CACTVS 3.385 OC[CH](Cc1ccccc1)Nc2ncnc3[nH]cnc23
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CC(CO)Nc2c3c([nH]cn3)ncn2
Canonical SMILES CACTVS 3.385 OC[C@H](Cc1ccccc1)Nc2ncnc3[nH]cnc23
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C[C@@H](CO)Nc2c3c([nH]cn3)ncn2

IUPAC InChI

InChI=1S/C14H15N5O/c20-7-11(6-10-4-2-1-3-5-10)19-14-12-13(16-8-15-12)17-9-18-14/h1-5,8-9,11,20H,6-7H2,(H2,15,16,17,18,19)/t11-/m0/s1

IUPAC InChI key

KOHQRNQTKFJUQF-NSHDSACASA-N
36Q

wwPDB Information

Atom count

35 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-06-25

Last modified at

2015-09-18

Status

Released

Obsoleted

Not Assigned