BioLiP

PDB

BioLiP

PDB CCD ID:

A1AXY

Number of entries in BioLiP:

Chemical formula:

C15 H21 N3 S

InChI:

InChI=1S/C15H21N3S/c19-15(17-8-6-13-3-1-2-7-16-13)18-14-10-11-4-5-12(14)9-11/h1-3,7,11-12,14H,4-6,8-10H2,(H2,17,18,19)/t11-,12?,14?/m1/s1

InChIKey:

OUSKFHAFKTWQAS-LKSINWNRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccnc(c1)CCNC(=S)N[C@@H]2C[C@@H]3CC[C@H]2C3
ACDLabs 12.01	S=C(NCCc1ccccn1)NC1CC2CCC1C2
CACTVS 3.385	S=C(NCCc1ccccn1)N[CH]2C[CH]3CC[CH]2C3
CACTVS 3.385	S=C(NCCc1ccccn1)N[C@@H]2C[C@@H]3CC[C@H]2C3
OpenEye OEToolkits 2.0.7	c1ccnc(c1)CCNC(=S)NC2CC3CCC2C3

Name:

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