BioLiP

PDB

BioLiP

PDB CCD ID:

QBX

Number of entries in BioLiP:

Chemical formula:

C16 H13 Cl O2 S2

InChI:

InChI=1S/C16H13ClO2S2/c17-11-5-6-13-10(7-11)8-15(20-9-16(18)19)12-3-1-2-4-14(12)21-13/h1-7,15H,8-9H2,(H,18,19)/t15-/m1/s1

InChIKey:

KJHPPRXFYCSKDF-OAHLLOKOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)C(Cc3cc(ccc3S2)Cl)SCC(=O)O
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)[C@@H](Cc3cc(ccc3S2)Cl)SCC(=O)O
CACTVS 3.385	OC(=O)CS[CH]1Cc2cc(Cl)ccc2Sc3ccccc13
CACTVS 3.385	OC(=O)CS[C@@H]1Cc2cc(Cl)ccc2Sc3ccccc13
ACDLabs 12.01	O=C(O)CSC1Cc2cc(Cl)ccc2Sc2ccccc12

Name:

{[(10R)-2-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl]sulfanyl}acetic acid

ZINC:

ZINC000000346597

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).