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Summary Geometry Related PDB entries

SRE

Summary

Name:	(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
Synonyms:	Sertraline
Formula:	C17 H17 Cl2 N
Formal charge:	0
Formula weight:	306.23 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1ccc(cc1Cl)C3c2c(cccc2)C(NC)CC3
SMILES_CANONICAL	CACTVS	3.341	CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13
SMILES	CACTVS	3.341	CN[CH]1CC[CH](c2ccc(Cl)c(Cl)c2)c3ccccc13
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CN[C@H]1CC[C@H](c2c1cccc2)c3ccc(c(c3)Cl)Cl
SMILES	OpenEye OEToolkits	1.5.0	CNC1CCC(c2c1cccc2)c3ccc(c(c3)Cl)Cl
InChI	InChI	1.03	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
InChIKey	InChI	1.03	VGKDLMBJGBXTGI-SJCJKPOMSA-N

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