BioLiP

PDB

BioLiP

PDB CCD ID:

A1AXH

Number of entries in BioLiP:

Chemical formula:

C9 H16 N2 S

InChI:

InChI=1S/C9H16N2S/c1-10-9(12)11-8-5-6-2-3-7(8)4-6/h6-8H,2-5H2,1H3,(H2,10,11,12)

InChIKey:

RCPRDNHLNDSTGX-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01 OpenEye OEToolkits 2.0.7	CNC(=S)NC1CC2CCC1C2
CACTVS 3.385	CNC(=S)N[CH]1C[CH]2CC[CH]1C2
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CNC(=S)N[C@@H]1C[C@@H]2CC[C@H]1C2

Name:

N-[(1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl]-N'-methylthiourea

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).