Chemical Components in the PDB

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7GM : Summary

Code

7GM

One-letter code

X

Molecule name

(3R)-1-(cyclopropylmethyl)-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 (3R)-1-(cyclopropylmethyl)-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine

Formula

C16 H23 N O S

Formal charge

0

Molecular weight

277.425 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CSc1ccc(O[C]2(C)CCN(CC3CC3)C2)cc1
SMILES OpenEye OEToolkits 1.7.6 CC1(CCN(C1)CC2CC2)Oc3ccc(cc3)SC
Canonical SMILES CACTVS 3.385 CSc1ccc(O[C@]2(C)CCN(CC3CC3)C2)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@]1(CCN(C1)CC2CC2)Oc3ccc(cc3)SC

IUPAC InChI

InChI=1S/C16H23NOS/c1-16(9-10-17(12-16)11-13-3-4-13)18-14-5-7-15(19-2)8-6-14/h5-8,13H,3-4,9-12H2,1-2H3/t16-/m1/s1

IUPAC InChI key

NBLYVOKOJMLIRY-MRXNPFEDSA-N
7GM

wwPDB Information

Atom count

42 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-08

Last modified at

2015-05-08

Status

Released

Obsoleted

Not Assigned