BioLiP

PDB

BioLiP

PDB CCD ID:

XY0

Number of entries in BioLiP:

Chemical formula:

C16 H10 Cl N5 O3 S

InChI:

InChI=1S/C16H10ClN5O3S/c17-8-1-2-11-9(5-8)20-12(26-11)7-22-16(25)15-14(18-3-4-19-15)10(21-22)6-13(23)24/h1-5H,6-7H2,(H,23,24)

InChIKey:

ROMXMTZHPGECLR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1Cl)nc(s2)CN3C(=O)c4c(nccn4)C(=N3)CC(=O)O
CACTVS 3.385	OC(=O)CC1=NN(Cc2sc3ccc(Cl)cc3n2)C(=O)c4nccnc14
ACDLabs 12.01	O=C(O)CC1=NN(Cc2nc3cc(Cl)ccc3s2)C(=O)c2nccnc21

Name:

{7-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-8-oxo-7,8-dihydropyrazino[2,3-d]pyridazin-5-yl}acetic 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).