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BioLiP

PDB CCD ID: SRE
Number of entries in BioLiP: 7
Chemical formula: C17 H17 Cl2 N
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
InChIKey: VGKDLMBJGBXTGI-SJCJKPOMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN[C@H]1CC[C@H](c2c1cccc2)c3ccc(c(c3)Cl)Cl
CACTVS 3.341CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13
OpenEye OEToolkits 1.5.0CNC1CCC(c2c1cccc2)c3ccc(c(c3)Cl)Cl
ACDLabs 10.04Clc1ccc(cc1Cl)C3c2c(cccc2)C(NC)CC3
CACTVS 3.341CN[CH]1CC[CH](c2ccc(Cl)c(Cl)c2)c3ccccc13
Name:(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;
Sertraline
ChEMBL: CHEMBL809
DrugBank: DB01104
ZINC: ZINC000001853550
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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