BioLiP

PDB

BioLiP

PDB CCD ID:

DOY

Number of entries in BioLiP:

Chemical formula:

C17 H15 N O3 S

InChI:

InChI=1S/C17H15NO3S/c19-16-10-15(12-6-2-1-3-7-12)22-14-9-5-4-8-13(14)18(16)11-17(20)21/h1-9,15H,10-11H2,(H,20,21)/t15-/m0/s1

InChIKey:

FGIBWKPQWXRUBP-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1ccc(cc1)C2CC(=O)N(c3ccccc3S2)CC(=O)O
OpenEye OEToolkits 1.7.0	c1ccc(cc1)[C@@H]2CC(=O)N(c3ccccc3S2)CC(=O)O
CACTVS 3.370	OC(=O)CN1C(=O)C[C@H](Sc2ccccc12)c3ccccc3
ACDLabs 12.01	O=C(O)CN2c3c(SC(c1ccccc1)CC2=O)cccc3
CACTVS 3.370	OC(=O)CN1C(=O)C[CH](Sc2ccccc12)c3ccccc3

Name:

[(2S)-4-oxo-2-phenyl-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]acetic acid

ZINC:

ZINC000000085009

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).