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Summary Geometry Related PDB entries

3K6

Summary

Name:	N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide
Formula:	C22 H24 N6 O2 S
Formal charge:	0
Formula weight:	436.53 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide
OpenEye OEToolkits	1.9.2	N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N(C)C)c5ccc(c1c4n(nc1)CC(N(c3ccnc2nccc23)C4)C)cc5
InChI	InChI	1.03	InChI=1S/C22H24N6O2S/c1-15-13-28-21(14-27(15)20-9-11-24-22-18(20)8-10-23-22)19(12-25-28)16-4-6-17(7-5-16)31(29,30)26(2)3/h4-12,15H,13-14H2,1-3H3,(H,23,24)/t15-/m1/s1
InChIKey	InChI	1.03	UGAYOLUDSWRLMK-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1Cn2ncc(c2CN1c3ccnc4[nH]ccc34)c5ccc(cc5)[S](=O)(=O)N(C)C
SMILES	CACTVS	3.385	C[CH]1Cn2ncc(c2CN1c3ccnc4[nH]ccc34)c5ccc(cc5)[S](=O)(=O)N(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	C[C@@H]1Cn2c(c(cn2)c3ccc(cc3)S(=O)(=O)N(C)C)CN1c4ccnc5c4cc[nH]5
SMILES	OpenEye OEToolkits	1.9.2	CC1Cn2c(c(cn2)c3ccc(cc3)S(=O)(=O)N(C)C)CN1c4ccnc5c4cc[nH]5

221716

数据于2024-06-26公开中

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