BioLiP

PDB

BioLiP

PDB CCD ID:

A1IHG

Number of entries in BioLiP:

Chemical formula:

C16 H13 N O3 S

InChI:

InChI=1S/C16H13NO3S/c17-12(16(19)20)8-9-5-6-14-11(7-9)15(18)10-3-1-2-4-13(10)21-14/h1-7,12H,8,17H2,(H,19,20)/t12-/m0/s1

InChIKey:

PGYDVFPQXDLACU-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)C(=O)c3cc(ccc3S2)CC(C(=O)O)N
CACTVS 3.385	N[CH](Cc1ccc2Sc3ccccc3C(=O)c2c1)C(O)=O
CACTVS 3.385	N[C@@H](Cc1ccc2Sc3ccccc3C(=O)c2c1)C(O)=O
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)C(=O)c3cc(ccc3S2)C[C@@H](C(=O)O)N

Name:

(S)-2-amino-3-(9-oxo-9H-thioxanthen-2-yl)propanoic acid;
(2S)-2-azanyl-3-(9-oxidanylidenethioxanthen-2-yl)propanoic 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).