BioLiP

PDB

BioLiP

PDB CCD ID:

RM6

Number of entries in BioLiP:

Chemical formula:

C15 H16 N2 O3 S

InChI:

InChI=1S/C15H16N2O3S/c18-14(19)5-9-3-10(4-9)7-17-15(20)12-6-11-1-2-21-13(11)8-16-12/h1-2,6,8-10H,3-5,7H2,(H,17,20)(H,18,19)/t9-,10-

InChIKey:

BFCQGZXJYIJBQN-MGCOHNPYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1csc2c1cc(nc2)C(=O)NCC3CC(C3)CC(=O)O
CACTVS 3.385	OC(=O)C[CH]1C[CH](CNC(=O)c2cc3ccsc3cn2)C1
CACTVS 3.385	OC(=O)C[C@@H]1C[C@@H](CNC(=O)c2cc3ccsc3cn2)C1
ACDLabs 12.01	O=C(O)CC1CC(C1)CNC(=O)c1cc2ccsc2cn1

Name:

[(1r,3r)-3-{[(thieno[2,3-c]pyridine-5-carbonyl)amino]methyl}cyclobutyl]acetic 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).