Chemical Components in the PDB

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SRE : Summary

Code

SRE

One-letter code

X

Molecule name

(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

Synonyms

Sertraline

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
OpenEye OEToolkits 1.5.0 (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

Formula

C17 H17 Cl2 N

Formal charge

0

Molecular weight

306.23 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1ccc(cc1Cl)C3c2c(cccc2)C(NC)CC3
SMILES CACTVS 3.341 CN[CH]1CC[CH](c2ccc(Cl)c(Cl)c2)c3ccccc13
SMILES OpenEye OEToolkits 1.5.0 CNC1CCC(c2c1cccc2)c3ccc(c(c3)Cl)Cl
Canonical SMILES CACTVS 3.341 CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13
Canonical SMILES OpenEye OEToolkits 1.5.0 CN[C@H]1CC[C@H](c2c1cccc2)c3ccc(c(c3)Cl)Cl

IUPAC InChI

InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1

IUPAC InChI key

VGKDLMBJGBXTGI-SJCJKPOMSA-N
SRE

wwPDB Information

Atom count

37 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-04-03

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned