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BioLiP

PDB CCD ID: KBF
Number of entries in BioLiP: 1
Chemical formula: C16 H17 N O3
InChI: InChI=1S/C16H17NO3/c18-15-9-12-5-2-1-4-11(12)8-14(15)16(19)17-10-13-6-3-7-20-13/h1-2,4-5,8-9,13,18H,3,6-7,10H2,(H,17,19)/t13-/m1/s1
InChIKey: DBYOJRHWEJEBCL-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc2cc(c(cc2c1)C(=O)NC[C@H]3CCCO3)O
OpenEye OEToolkits 2.0.6c1ccc2cc(c(cc2c1)C(=O)NCC3CCCO3)O
CACTVS 3.385Oc1cc2ccccc2cc1C(=O)NC[CH]3CCCO3
CACTVS 3.385Oc1cc2ccccc2cc1C(=O)NC[C@H]3CCCO3
Name:3-oxidanyl-~{N}-[[(2~{R})-oxolan-2-yl]methyl]naphthalene-2-carboxamide;
3-hydroxy-N-(tetrahydrofuran-2-ylmethyl)naphthalene-2-carboxamide
ZINC: ZINC000013007213
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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