BioLiP

PDB

BioLiP

PDB CCD ID:

Q8X

Number of entries in BioLiP:

Chemical formula:

C14 H15 N3 O2 S

InChI:

InChI=1S/C14H15N3O2S/c15-11(14(18)19)9-20-8-10-4-5-13(17-7-10)12-3-1-2-6-16-12/h1-7,11H,8-9,15H2,(H,18,19)/t11-/m0/s1

InChIKey:

ANWKVUXJRPIXEU-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[C@@H](CSCc1ccc(nc1)c2ccccn2)C(O)=O
OpenEye OEToolkits 2.0.7	c1ccnc(c1)c2ccc(cn2)CSCC(C(=O)O)N
CACTVS 3.385	N[CH](CSCc1ccc(nc1)c2ccccn2)C(O)=O
OpenEye OEToolkits 2.0.7	c1ccnc(c1)c2ccc(cn2)CSC[C@@H](C(=O)O)N

Name:

(2~{R})-2-azanyl-3-[(6-pyridin-2-ylpyridin-3-yl)methylsulfanyl]propanal

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).