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Summary Geometry Related PDB entries

54J

Summary

Name:	N-(3-{5-[(1-ethylpiperidin-4-yl)(methyl)amino]-3-(pyrimidin-5-yl)-1H-pyrrolo[3,2-b]pyridin-1-yl}-2,4-difluorophenyl)propane-1-sulfonamide
Formula:	C28 H33 F2 N7 O2 S
Formal charge:	0
Formula weight:	569.669 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(3-{5-[(1-ethylpiperidin-4-yl)(methyl)amino]-3-(pyrimidin-5-yl)-1H-pyrrolo[3,2-b]pyridin-1-yl}-2,4-difluorophenyl)propane-1-sulfonamide
OpenEye OEToolkits	1.9.2	N-[3-[5-[(1-ethylpiperidin-4-yl)-methyl-amino]-3-pyrimidin-5-yl-pyrrolo[3,2-b]pyridin-1-yl]-2,4-bis(fluoranyl)phenyl]propane-1-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N1(CCC(CC1)N(C)c5ccc3c(c(cn3c2c(c(ccc2F)NS(=O)(=O)CCC)F)c4cncnc4)n5)CC
InChI	InChI	1.03	InChI=1S/C28H33F2N7O2S/c1-4-14-40(38,39)34-23-7-6-22(29)28(26(23)30)37-17-21(19-15-31-18-32-16-19)27-24(37)8-9-25(33-27)35(3)20-10-12-36(5-2)13-11-20/h6-9,15-18,20,34H,4-5,10-14H2,1-3H3
InChIKey	InChI	1.03	AEJACXAFHXBVHF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC[S](=O)(=O)Nc1ccc(F)c(n2cc(c3cncnc3)c4nc(ccc24)N(C)C5CCN(CC)CC5)c1F
SMILES	CACTVS	3.385	CCC[S](=O)(=O)Nc1ccc(F)c(n2cc(c3cncnc3)c4nc(ccc24)N(C)C5CCN(CC)CC5)c1F
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CCCS(=O)(=O)Nc1ccc(c(c1F)n2cc(c3c2ccc(n3)N(C)C4CCN(CC4)CC)c5cncnc5)F
SMILES	OpenEye OEToolkits	1.9.2	CCCS(=O)(=O)Nc1ccc(c(c1F)n2cc(c3c2ccc(n3)N(C)C4CCN(CC4)CC)c5cncnc5)F

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