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BioLiP

PDB CCD ID: 7PQ
Number of entries in BioLiP: 1
Chemical formula: C24 H27 N3 O2
InChI: InChI=1S/C24H27N3O2/c25-17-21-10-5-18-3-1-2-4-22(18)23(21)19-6-8-20(9-7-19)24(28)26-11-12-27-13-15-29-16-14-27/h1-10H,11-17,25H2,(H,26,28)
InChIKey: LJXMOYXCVXIDDM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NCCN1CCOCC1)c4ccc(c3c2ccccc2ccc3CN)cc4
OpenEye OEToolkits 1.7.6c1ccc2c(c1)ccc(c2c3ccc(cc3)C(=O)NCCN4CCOCC4)CN
CACTVS 3.370NCc1ccc2ccccc2c1c3ccc(cc3)C(=O)NCCN4CCOCC4
Name:4-[2-(aminomethyl)naphthalen-1-yl]-N-[2-(morpholin-4-yl)ethyl]benzamide
ChEMBL: CHEMBL2035656
ZINC: ZINC000084724434
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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