BioLiP

PDB

BioLiP

PDB CCD ID:

XK3

Number of entries in BioLiP:

Chemical formula:

C17 H21 N3 O2 S

InChI:

InChI=1S/C17H21N3O2S/c1-2-10-7-8-23-15(10)13-9-19-16(18)14(20-13)11-3-5-12(6-4-11)17(21)22/h7-9,11-12H,2-6H2,1H3,(H2,18,19)(H,21,22)/t11-,12-

InChIKey:

QTTNDIPJKXHHFL-HAQNSBGRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	CCc1ccsc1c2cnc(c(n2)C3CCC(CC3)C(=O)O)N
CACTVS 3.352	CCc1ccsc1c2cnc(N)c(n2)[C@H]3CC[C@@H](CC3)C(O)=O
ACDLabs 10.04	O=C(O)C3CCC(c2nc(c1sccc1CC)cnc2N)CC3
CACTVS 3.352	CCc1ccsc1c2cnc(N)c(n2)[CH]3CC[CH](CC3)C(O)=O

Name:

4-[3-AMINO-6-(3-ETHYLTHIOPHEN-2-YL)PYRAZIN-2-YL]CYCLOHEXANE-1-CARBOXYLIC 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).