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Summary Geometry Related PDB entries

9M0

Summary

Name:	3-[(2H-1,3-benzodioxol-5-yl)methyl]-8-fluoro-1-(1,3-thiazol-2-yl)[1]benzopyrano[2,3-c]pyrrol-9(2H)-one
Formula:	C22 H13 F N2 O4 S
Formal charge:	0
Formula weight:	420.413 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[(2H-1,3-benzodioxol-5-yl)methyl]-8-fluoro-1-(1,3-thiazol-2-yl)[1]benzopyrano[2,3-c]pyrrol-9(2H)-one
OpenEye OEToolkits	2.0.6	3-(1,3-benzodioxol-5-ylmethyl)-8-fluoranyl-1-(1,3-thiazol-2-yl)-2~{H}-chromeno[2,3-c]pyrrol-9-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c56c(C(c1c(c(nc1c2sccn2)Cc4cc3OCOc3cc4)O5)=O)c(F)ccc6
InChI	InChI	1.03	InChI=1S/C22H13FN2O4S/c23-12-2-1-3-15-17(12)20(26)18-19(22-24-6-7-30-22)25-13(21(18)29-15)8-11-4-5-14-16(9-11)28-10-27-14/h1-7,9,25H,8,10H2
InChIKey	InChI	1.03	OJEBWOWPCAFLOP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1cccc2Oc3c(Cc4ccc5OCOc5c4)[nH]c(c6sccn6)c3C(=O)c12
SMILES	CACTVS	3.385	Fc1cccc2Oc3c(Cc4ccc5OCOc5c4)[nH]c(c6sccn6)c3C(=O)c12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc2c(c(c1)F)C(=O)c3c(c([nH]c3c4nccs4)Cc5ccc6c(c5)OCO6)O2
SMILES	OpenEye OEToolkits	2.0.6	c1cc2c(c(c1)F)C(=O)c3c(c([nH]c3c4nccs4)Cc5ccc6c(c5)OCO6)O2

218500

건을2024-04-17부터공개중

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