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Summary Geometry Related PDB entries

1UL

Summary

Name:	1-(4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)furo[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}piperidin-1-yl)ethanone
Formula:	C23 H21 N7 O2 S
Formal charge:	0
Formula weight:	459.524 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)furo[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}piperidin-1-yl)ethanone
OpenEye OEToolkits	1.7.6	1-[4-[4-[7-azanyl-2-(1,2,3-benzothiadiazol-7-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N6CCC(n1ncc(c1)c3c2cc(oc2c(nc3)N)c4cccc5nnsc45)CC6)C
InChI	InChI	1.03	InChI=1S/C23H21N7O2S/c1-13(31)29-7-5-15(6-8-29)30-12-14(10-26-30)18-11-25-23(24)21-17(18)9-20(32-21)16-3-2-4-19-22(16)33-28-27-19/h2-4,9-12,15H,5-8H2,1H3,(H2,24,25)
InChIKey	InChI	1.03	XDCWLOMVUOZXFY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CC(=O)N1CCC(CC1)n2cc(cn2)c3cnc(N)c4oc(cc34)c5cccc6nnsc56
SMILES	CACTVS	3.370	CC(=O)N1CCC(CC1)n2cc(cn2)c3cnc(N)c4oc(cc34)c5cccc6nnsc56
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(=O)N1CCC(CC1)n2cc(cn2)c3cnc(c4c3cc(o4)c5cccc6c5snn6)N
SMILES	OpenEye OEToolkits	1.7.6	CC(=O)N1CCC(CC1)n2cc(cn2)c3cnc(c4c3cc(o4)c5cccc6c5snn6)N

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