BioLiP

PDB

BioLiP

PDB CCD ID:

A1AW9

Number of entries in BioLiP:

Chemical formula:

C12 H22 N2 O S

InChI:

InChI=1S/C12H22N2OS/c1-2-10(7-15)13-12(16)14-11-6-8-3-4-9(11)5-8/h8-11,15H,2-7H2,1H3,(H2,13,14,16)/t8-,9-,10?,11+/m1/s1

InChIKey:

YQMXYJDDIUYATG-RRXGQLPOSA-N

SMILES:

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

Name:

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