Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

S6C : Summary

Code

S6C

One-letter code

X

Molecule name

[(3S)-1-(7H-purin-6-yl)piperidin-3-yl]acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 [(3S)-1-(7H-purin-6-yl)piperidin-3-yl]acetic acid
OpenEye OEToolkits 2.0.7 2-[(3~{S})-1-(7~{H}-purin-6-yl)piperidin-3-yl]ethanoic acid

Formula

C12 H15 N5 O2

Formal charge

0

Molecular weight

261.28 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CC1CCCN(C1)c1ncnc2nc[NH]c12
SMILES CACTVS 3.385 OC(=O)C[CH]1CCCN(C1)c2ncnc3nc[nH]c23
SMILES OpenEye OEToolkits 2.0.7 c1[nH]c2c(n1)ncnc2N3CCCC(C3)CC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)C[C@@H]1CCCN(C1)c2ncnc3nc[nH]c23
Canonical SMILES OpenEye OEToolkits 2.0.7 c1[nH]c2c(n1)ncnc2N3CCC[C@H](C3)CC(=O)O

IUPAC InChI

InChI=1S/C12H15N5O2/c18-9(19)4-8-2-1-3-17(5-8)12-10-11(14-6-13-10)15-7-16-12/h6-8H,1-5H2,(H,18,19)(H,13,14,15,16)/t8-/m0/s1

IUPAC InChI key

OHVACHOAZRWEJX-QMMMGPOBSA-N
S6C

wwPDB Information

Atom count

34 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-23

Last modified at

2022-07-08

Status

Released

Obsoleted

Not Assigned