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Summary Geometry Related PDB entries

A1V

Summary

Name:	2,2'-(6-(2'-(aminomethyl)-[2,4'-bithiazol]-4-yl)pyridine-2,5-diyl)bis(thiazole-4-carboxylic acid)
Formula:	C20 H12 N6 O4 S4
Formal charge:	0
Formula weight:	528.607 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2,2'-{6-[2'-(aminomethyl)[2,4'-bi-1,3-thiazol]-4-yl]pyridine-2,5-diyl}di(1,3-thiazole-4-carboxylic acid)
OpenEye OEToolkits	2.0.6	2-[2-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-6-(4-carboxy-1,3-thiazol-2-yl)pyridin-3-yl]-1,3-thiazole-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(nc(c1nc(CN)sc1)sc2)c3c(ccc(n3)c4nc(cs4)C(=O)O)c5scc(C(O)=O)n5
InChI	InChI	1.03	InChI=1S/C20H12N6O4S4/c21-3-14-22-11(5-31-14)18-24-10(4-33-18)15-8(16-25-12(6-32-16)19(27)28)1-2-9(23-15)17-26-13(7-34-17)20(29)30/h1-2,4-7H,3,21H2,(H,27,28)(H,29,30)
InChIKey	InChI	1.03	YMFHXIFIYXCKLO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NCc1scc(n1)c2scc(n2)c3nc(ccc3c4scc(n4)C(O)=O)c5scc(n5)C(O)=O
SMILES	CACTVS	3.385	NCc1scc(n1)c2scc(n2)c3nc(ccc3c4scc(n4)C(O)=O)c5scc(n5)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(nc(c1c2nc(cs2)C(=O)O)c3csc(n3)c4csc(n4)CN)c5nc(cs5)C(=O)O
SMILES	OpenEye OEToolkits	2.0.6	c1cc(nc(c1c2nc(cs2)C(=O)O)c3csc(n3)c4csc(n4)CN)c5nc(cs5)C(=O)O

221716

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