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BioLiP

PDB CCD ID: K82
Number of entries in BioLiP: 4
Chemical formula: C10 H14 Cl N O
InChI: InChI=1S/C10H14ClNO/c1-2-5-13-10-4-3-8(7-12)6-9(10)11/h3-4,6H,2,5,7,12H2,1H3
InChIKey: BVPLWEHIQIGKSU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCOc1ccc(cc1Cl)CN
CACTVS 3.385CCCOc1ccc(CN)cc1Cl
ACDLabs 12.01Clc1cc(CN)ccc1OCCC
Name:1-(3-chloro-4-propoxyphenyl)methanamine
ChEMBL: CHEMBL4117893
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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