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BioLiP

PDB CCD ID: XY0
Number of entries in BioLiP: 2
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1Cl)nc(s2)CN3C(=O)c4c(nccn4)C(=N3)CC(=O)O
CACTVS 3.385OC(=O)CC1=NN(Cc2sc3ccc(Cl)cc3n2)C(=O)c4nccnc14
ACDLabs 12.01O=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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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