BioLiP

PDB

BioLiP

PDB CCD ID:

JOP

Number of entries in BioLiP:

Chemical formula:

C11 H20 N2 O S

InChI:

InChI=1S/C11H20N2OS/c1-7(14)6-12-11(15)13-10-5-8-2-3-9(10)4-8/h7-10,14H,2-6H2,1H3,(H2,12,13,15)/t7-,8+,9-,10+/m1/s1

InChIKey:

XKFOGPZJONXOKW-RGOKHQFPSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](O)CNC(=S)N[CH]1C[CH]2CC[CH]1C2
OpenEye OEToolkits 2.0.6	C[C@H](CNC(=S)N[C@H]1C[C@H]2CC[C@@H]1C2)O
OpenEye OEToolkits 2.0.6	CC(CNC(=S)NC1CC2CCC1C2)O
CACTVS 3.385	C[C@@H](O)CNC(=S)N[C@H]1C[C@H]2CC[C@@H]1C2
ACDLabs 12.01	C1C(NC(NCC(C)O)=S)C2CCC1C2

Name:

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

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).