BioLiP

PDB

BioLiP

PDB CCD ID:

H6V

Number of entries in BioLiP:

Chemical formula:

C22 H25 N3 O3 S

InChI:

InChI=1S/C22H25N3O3S/c23-16-6-4-5-15(13-16)20(28-12-11-25-9-2-1-3-10-25)19-14-18-21(29-19)17(22(26)27)7-8-24-18/h4-8,13-14,20H,1-3,9-12,23H2,(H,26,27)/t20-/m1/s1

InChIKey:

FTKYSFLMVOPKTH-HXUWFJFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(cc(c1)N)C(c2cc3c(s2)c(ccn3)C(=O)O)OCCN4CCCCC4
CACTVS 3.385	Nc1cccc(c1)[C@@H](OCCN2CCCCC2)c3sc4c(c3)nccc4C(O)=O
OpenEye OEToolkits 2.0.6	c1cc(cc(c1)N)[C@H](c2cc3c(s2)c(ccn3)C(=O)O)OCCN4CCCCC4
CACTVS 3.385	Nc1cccc(c1)[CH](OCCN2CCCCC2)c3sc4c(c3)nccc4C(O)=O
ACDLabs 12.01	C(=O)(O)c2c1sc(cc1ncc2)C(OCCN3CCCCC3)c4cccc(c4)N

Name:

2-{(R)-(3-aminophenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-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).