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BioLiP

PDB CCD ID: 2W7
Number of entries in BioLiP: 1
Chemical formula: C19 H24 N2 O2 S
InChI: InChI=1S/C19H24N2O2S/c22-17(11-20-18(23)15-3-1-2-4-16(15)24)21-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14,24H,5-11H2,(H,20,23)(H,21,22)/t12-,13+,14-,19-
InChIKey: XDQOSIXIPHKGDJ-KRFSREQESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c1ccccc1S)NCC(=O)NC24CC3CC(CC(C2)C3)C4
CACTVS 3.370Sc1ccccc1C(=O)NCC(=O)NC23CC4CC(CC(C4)C2)C3
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=O)NCC(=O)NC23CC4CC(C2)CC(C4)C3)S
Name:N-{2-oxo-2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylamino]ethyl}-2-sulfanylbenzamide
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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