Chemical Components in the PDB

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H2G : Summary

Code

H2G

One-letter code

X

Molecule name

(2S)-1-{[(5-methylthiophen-2-yl)methyl]amino}propan-2-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-1-{[(5-methylthiophen-2-yl)methyl]amino}propan-2-ol
OpenEye OEToolkits 2.0.6 (2~{S})-1-[(5-methylthiophen-2-yl)methylamino]propan-2-ol

Formula

C9 H15 N O S

Formal charge

0

Molecular weight

185.286 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(CC(C)O)Cc1ccc(s1)C
SMILES CACTVS 3.385 C[CH](O)CNCc1sc(C)cc1
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(s1)CNCC(C)O
Canonical SMILES CACTVS 3.385 C[C@H](O)CNCc1sc(C)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(s1)CNC[C@H](C)O

IUPAC InChI

InChI=1S/C9H15NOS/c1-7(11)5-10-6-9-4-3-8(2)12-9/h3-4,7,10-11H,5-6H2,1-2H3/t7-/m0/s1

IUPAC InChI key

JLVFMHMDKADIAM-ZETCQYMHSA-N
H2G

wwPDB Information

Atom count

27 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-11

Last modified at

2019-03-22

Status

Released

Obsoleted

Not Assigned