BioLiP

PDB

BioLiP

PDB CCD ID:

A1AXK

Number of entries in BioLiP:

Chemical formula:

C10 H16 N2 O S

InChI:

InChI=1S/C10H16N2OS/c13-4-3-11-10(14)12-9-6-7-1-2-8(9)5-7/h1-2,7-9,13H,3-6H2,(H2,11,12,14)/t7-,8+,9-/m1/s1

InChIKey:

TZACMRYOUIUTFX-HRDYMLBCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OCCNC(=S)N[C@H]1C[C@H]2C[C@@H]1C=C2
ACDLabs 12.01	OCCNC(=S)NC1CC2C=CC1C2
CACTVS 3.385	OCCNC(=S)N[CH]1C[CH]2C[CH]1C=C2
OpenEye OEToolkits 2.0.7	C1C2CC(C1C=C2)NC(=S)NCCO
OpenEye OEToolkits 2.0.7	C1[C@@H]2C[C@@H]([C@H]1C=C2)NC(=S)NCCO

Name:

N-[(1R,2R,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N'-(2-hydroxyethyl)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).