BioLiP

PDB

BioLiP

PDB CCD ID:

A2Y

Number of entries in BioLiP:

Chemical formula:

C18 H23 N2 O S

InChI:

InChI=1S/C18H22N2OS/c1-2-17(22-3-1)16-7-15(20-21-16)11-19-18-8-12-4-13(9-18)6-14(5-12)10-18/h1-3,7,12-14,19H,4-6,8-11H2/p+1/t12-,13+,14-,18-

InChIKey:

PBZWFIHUWUZQDJ-WXZYKRPKSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(sc1)c2cc(no2)C[NH2+]C34CC5CC(C3)CC(C5)C4
ACDLabs 12.01	n2oc(c1sccc1)cc2C[NH2+]C45CC3CC(CC(C3)C4)C5
CACTVS 3.370	C([NH2+]C12CC3CC(CC(C3)C1)C2)c4cc(on4)c5sccc5

Name:

(3S,5S,7S)-N-{[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methyl}tricyclo[3.3.1.1~3,7~]decan-1-aminium

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).