BioLiP

PDB

BioLiP

PDB CCD ID:

UNQ

Number of entries in BioLiP:

Chemical formula:

C19 H20 N4 O3

InChI:

InChI=1S/C19H20N4O3/c20-13-2-4-14(5-3-13)22-18-10-21-9-15(23-18)11-1-6-16-12(7-11)8-17(26-16)19(24)25/h1,6-10,13-14H,2-5,20H2,(H,22,23)(H,24,25)/t13-,14-

InChIKey:

SEAHTYRLTWEUCM-HDJSIYSDSA-N

SMILES:

Software	SMILES
CACTVS 3.370	N[CH]1CC[CH](CC1)Nc2cncc(n2)c3ccc4oc(cc4c3)C(O)=O
CACTVS 3.370	N[C@H]1CC[C@@H](CC1)Nc2cncc(n2)c3ccc4oc(cc4c3)C(O)=O
OpenEye OEToolkits 1.7.0	c1cc2c(cc1c3cncc(n3)NC4CCC(CC4)N)cc(o2)C(=O)O
ACDLabs 12.01	O=C(O)c2oc1ccc(cc1c2)c4nc(NC3CCC(N)CC3)cnc4

Name:

5-{6-[(trans-4-aminocyclohexyl)amino]pyrazin-2-yl}-1-benzofuran-2-carboxylic acid

ChEMBL:

CHEMBL1782513

ZINC:

ZINC000101419191

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).