BioLiP

PDB

BioLiP

PDB CCD ID:

A1BJ3

Number of entries in BioLiP:

Chemical formula:

C13 H16 N4 O S

InChI:

InChI=1S/C13H16N4OS/c14-12(18)8-3-1-2-4-9(8)17-13-11-10(5-6-19-11)15-7-16-13/h5-9H,1-4H2,(H2,14,18)(H,15,16,17)/t8-,9+/m1/s1

InChIKey:

NBDCRVNEXGIXAL-BDAKNGLRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1csc2c1ncnc2N[C@H]3CCCC[C@H]3C(=O)N
ACDLabs 14.52	NC(=O)C1CCCCC1Nc1ncnc2ccsc12
CACTVS 3.385	NC(=O)[CH]1CCCC[CH]1Nc2ncnc3ccsc23
CACTVS 3.385	NC(=O)[C@@H]1CCCC[C@@H]1Nc2ncnc3ccsc23
OpenEye OEToolkits 3.1.0.0	c1csc2c1ncnc2NC3CCCCC3C(=O)N

Name:

(1R,2S)-2-[(thieno[3,2-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxamide

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).