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Summary Geometry Related PDB entries

95Y

Summary

Name:	N-{[4-bromo-6-(morpholin-4-yl)pyridin-2-yl]carbamoyl}-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide
Formula:	C18 H23 Br N4 O5 S2
Formal charge:	0
Formula weight:	519.433 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{[4-bromo-6-(morpholin-4-yl)pyridin-2-yl]carbamoyl}-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide
OpenEye OEToolkits	2.0.6	1-(4-bromanyl-6-morpholin-4-yl-pyridin-2-yl)-3-[5-(2-methoxyethyl)-4-methyl-thiophen-2-yl]sulfonyl-urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(nc(NC(=O)NS(c1cc(c(CCOC)s1)C)(=O)=O)cc(c2)Br)N3CCOCC3
InChI	InChI	1.03	InChI=1S/C18H23BrN4O5S2/c1-12-9-17(29-14(12)3-6-27-2)30(25,26)22-18(24)21-15-10-13(19)11-16(20-15)23-4-7-28-8-5-23/h9-11H,3-8H2,1-2H3,(H2,20,21,22,24)
InChIKey	InChI	1.03	NBRRDKKQCMJFFK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COCCc1sc(cc1C)[S](=O)(=O)NC(=O)Nc2cc(Br)cc(n2)N3CCOCC3
SMILES	CACTVS	3.385	COCCc1sc(cc1C)[S](=O)(=O)NC(=O)Nc2cc(Br)cc(n2)N3CCOCC3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2cc(cc(n2)N3CCOCC3)Br
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2cc(cc(n2)N3CCOCC3)Br

218196

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