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Summary Geometry Related PDB entries

XY0

Summary

Name:	{7-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-8-oxo-7,8-dihydropyrazino[2,3-d]pyridazin-5-yl}acetic acid
Formula:	C16 H10 Cl N5 O3 S
Formal charge:	0
Formula weight:	387.8 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	{7-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-8-oxo-7,8-dihydropyrazino[2,3-d]pyridazin-5-yl}acetic acid
OpenEye OEToolkits	2.0.7	2-[6-[(5-chloranyl-1,3-benzothiazol-2-yl)methyl]-5-oxidanylidene-pyrazino[2,3-d]pyridazin-8-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CC1=NN(Cc2nc3cc(Cl)ccc3s2)C(=O)c2nccnc21
InChI	InChI	1.06	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	InChI	1.06	ROMXMTZHPGECLR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)CC1=NN(Cc2sc3ccc(Cl)cc3n2)C(=O)c4nccnc14
SMILES	CACTVS	3.385	OC(=O)CC1=NN(Cc2sc3ccc(Cl)cc3n2)C(=O)c4nccnc14
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Cl)nc(s2)CN3C(=O)c4c(nccn4)C(=N3)CC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Cl)nc(s2)CN3C(=O)c4c(nccn4)C(=N3)CC(=O)O

222415

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