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BioLiP

PDB CCD ID: 3F9
Number of entries in BioLiP: 2
Chemical formula: C29 H34 N2 O2
InChI: InChI=1S/C29H34N2O2/c1-33-16-15-31(29(32)27-13-12-23-8-2-3-9-24(23)17-27)21-22-7-6-14-30(20-22)28-18-25-10-4-5-11-26(25)19-28/h2-5,8-13,17,22,28H,6-7,14-16,18-21H2,1H3/t22-/m1/s1
InChIKey: NRBCHFHGWACYAH-JOCHJYFZSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c2cc1ccccc1cc2)N(CCOC)CC5CCCN(C4Cc3ccccc3C4)C5
CACTVS 3.385COCCN(C[CH]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5ccccc5c4
OpenEye OEToolkits 1.9.2COCCN(CC1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5ccccc5c4
CACTVS 3.385
OpenEye OEToolkits 1.9.2		COCCN(C[C@@H]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5ccccc5c4
Name:N-{[(3R)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)naphthalene-2-carboxamide
ChEMBL: CHEMBL3338394
ZINC: ZINC000012613047
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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