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Summary Geometry Related PDB entries

YF6

Summary

Name:	N-(1-[1,1-di(pyridin-2-yl)ethyl]-6-{1-methyl-6-oxo-5-[(piperidin-4-yl)amino]-1,6-dihydropyridin-3-yl}-1H-indol-4-yl)ethanesulfonamide
Formula:	C33 H37 N7 O3 S
Formal charge:	0
Formula weight:	611.757 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(1-[1,1-di(pyridin-2-yl)ethyl]-6-{1-methyl-6-oxo-5-[(piperidin-4-yl)amino]-1,6-dihydropyridin-3-yl}-1H-indol-4-yl)ethanesulfonamide
OpenEye OEToolkits	2.0.7	~{N}-[1-(1,1-dipyridin-2-ylethyl)-6-[1-methyl-6-oxidanylidene-5-(piperidin-4-ylamino)pyridin-3-yl]indol-4-yl]ethanesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(NS(CC)(=O)=O)c4c(cc1C2=CN(C(C(=C2)NC3CCNCC3)=O)C)n(cc4)C(C)(c5ncccc5)c6ncccc6
InChI	InChI	1.03	InChI=1S/C33H37N7O3S/c1-4-44(42,43)38-27-19-23(24-20-28(32(41)39(3)22-24)37-25-11-16-34-17-12-25)21-29-26(27)13-18-40(29)33(2,30-9-5-7-14-35-30)31-10-6-8-15-36-31/h5-10,13-15,18-22,25,34,37-38H,4,11-12,16-17H2,1-3H3
InChIKey	InChI	1.03	RDWRDUFEWMSPGQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[S](=O)(=O)Nc1cc(cc2n(ccc12)C(C)(c3ccccn3)c4ccccn4)C5=CN(C)C(=O)C(=C5)NC6CCNCC6
SMILES	CACTVS	3.385	CC[S](=O)(=O)Nc1cc(cc2n(ccc12)C(C)(c3ccccn3)c4ccccn4)C5=CN(C)C(=O)C(=C5)NC6CCNCC6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCS(=O)(=O)Nc1cc(cc2c1ccn2C(C)(c3ccccn3)c4ccccn4)C5=CN(C(=O)C(=C5)NC6CCNCC6)C
SMILES	OpenEye OEToolkits	2.0.7	CCS(=O)(=O)Nc1cc(cc2c1ccn2C(C)(c3ccccn3)c4ccccn4)C5=CN(C(=O)C(=C5)NC6CCNCC6)C

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数据于2024-10-16公开中

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