BioLiP

PDB

BioLiP

PDB CCD ID:

6S0

Number of entries in BioLiP:

Chemical formula:

C15 H15 N3 S

InChI:

InChI=1S/C15H15N3S/c1-10(18-13-4-3-6-16-11(13)2)12-8-15-14(17-9-12)5-7-19-15/h3-10,18H,1-2H3/t10-/m0/s1

InChIKey:

BHXCHKMTMFQWLX-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](Nc1cccnc1C)c2cnc3ccsc3c2
OpenEye OEToolkits 2.0.5	Cc1c(cccn1)N[C@@H](C)c2cc3c(ccs3)nc2
OpenEye OEToolkits 2.0.5	Cc1c(cccn1)NC(C)c2cc3c(ccs3)nc2
CACTVS 3.385	C[C@H](Nc1cccnc1C)c2cnc3ccsc3c2

Name:

2-methyl-~{N}-[(1~{S})-1-thieno[3,2-b]pyridin-6-ylethyl]pyridin-3-amine

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).