BioLiP

PDB

BioLiP

PDB CCD ID:

S26

Number of entries in BioLiP:

Chemical formula:

C18 H13 Cl N2 O4 S2

InChI:

InChI=1S/C18H13ClN2O4S2/c1-2-25-17(24)13-14(11-4-3-7-26-11)21(16(23)15(13)22)18-20-10-6-5-9(19)8-12(10)27-18/h3-8,14,22H,2H2,1H3/t14-/m1/s1

InChIKey:

PKERYICWLBJVFG-CQSZACIVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOC(=O)C1=C(O)C(=O)N([C@@H]1c2sccc2)c3sc4cc(Cl)ccc4n3
OpenEye OEToolkits 2.0.6	CCOC(=O)C1=C(C(=O)N(C1c2cccs2)c3nc4ccc(cc4s3)Cl)O
OpenEye OEToolkits 2.0.6	CCOC(=O)C1=C(C(=O)N([C@@H]1c2cccs2)c3nc4ccc(cc4s3)Cl)O
CACTVS 3.385	CCOC(=O)C1=C(O)C(=O)N([CH]1c2sccc2)c3sc4cc(Cl)ccc4n3

Name:

ethyl (2~{S})-1-(6-chloranyl-1,3-benzothiazol-2-yl)-4-oxidanyl-5-oxidanylidene-2-thiophen-2-yl-2~{H}-pyrrole-3-carboxylate;
PS267

ZINC:

ZINC000584905673

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).