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Summary Geometry Related PDB entries

6N9

Summary

Name:	N-{2,4-difluoro-3-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl}propane-1-sulfonamide
Formula:	C24 H21 F2 N3 O4 S
Formal charge:	0
Formula weight:	485.503 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{2,4-difluoro-3-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl}propane-1-sulfonamide
OpenEye OEToolkits	2.0.7	~{N}-[2,4-bis(fluoranyl)-3-[[5-(4-methoxyphenyl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]carbonyl]phenyl]propane-1-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCCS(=O)(=O)Nc1ccc(F)c(c1F)C(=O)c1c[NH]c2ncc(cc21)c1ccc(OC)cc1
InChI	InChI	1.06	InChI=1S/C24H21F2N3O4S/c1-3-10-34(31,32)29-20-9-8-19(25)21(22(20)26)23(30)18-13-28-24-17(18)11-15(12-27-24)14-4-6-16(33-2)7-5-14/h4-9,11-13,29H,3,10H2,1-2H3,(H,27,28)
InChIKey	InChI	1.06	WEEVBQHRUFJEAI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4ccc(OC)cc4
SMILES	CACTVS	3.385	CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4ccc(OC)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4ccc(cc4)OC)F
SMILES	OpenEye OEToolkits	2.0.7	CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4ccc(cc4)OC)F

222415

PDB entries from 2024-07-10

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