BioLiP

PDB

BioLiP

PDB CCD ID:

EQH

Number of entries in BioLiP:

Chemical formula:

C18 H21 N3 O2 S

InChI:

InChI=1S/C18H21N3O2S/c19-17-15(11-3-5-12(6-4-11)18(22)23)21-14(9-20-17)16-13(7-8-24-16)10-1-2-10/h7-12H,1-6H2,(H2,19,20)(H,22,23)/t11-,12+

InChIKey:

UESQMXBXMMVHBA-TXEJJXNPSA-N

SMILES:

Software	SMILES
CACTVS 3.352	Nc1ncc(nc1[C@H]2CC[C@H](CC2)C(O)=O)c3sccc3C4CC4
OpenEye OEToolkits 1.6.1	c1csc(c1C2CC2)c3cnc(c(n3)C4CCC(CC4)C(=O)O)N
CACTVS 3.352	Nc1ncc(nc1[CH]2CC[CH](CC2)C(O)=O)c3sccc3C4CC4
ACDLabs 10.04	O=C(O)C4CCC(c3nc(c1sccc1C2CC2)cnc3N)CC4

Name:

cis-4-[3-amino-6-(3-cyclopropylthiophen-2-yl)pyrazin-2-yl]cyclohexanecarboxylic acid

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).