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Summary Geometry Related PDB entries

C9O

Summary

Name:	~{N}-[2,4-bis(fluoranyl)-3-[4-(3-methoxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl)-1,2,3-triazol-1-yl]phenyl]-3-bromanyl-benzenesulfonamide
Formula:	C21 H14 Br F2 N7 O3 S
Formal charge:	0
Formula weight:	562.347 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	~{N}-[2,4-bis(fluoranyl)-3-[4-(3-methoxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl)-1,2,3-triazol-1-yl]phenyl]-3-bromanyl-benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H14BrF2N7O3S/c1-34-21-14-7-11(9-25-20(14)27-28-21)17-10-31(30-26-17)19-15(23)5-6-16(18(19)24)29-35(32,33)13-4-2-3-12(22)8-13/h2-10,29H,1H3,(H,25,27,28)
InChIKey	InChI	1.03	XBRQXNKVCFFZSD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1n[nH]c2ncc(cc12)c3cn(nn3)c4c(F)ccc(N[S](=O)(=O)c5cccc(Br)c5)c4F
SMILES	CACTVS	3.385	COc1n[nH]c2ncc(cc12)c3cn(nn3)c4c(F)ccc(N[S](=O)(=O)c5cccc(Br)c5)c4F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1c2cc(cnc2[nH]n1)c3cn(nn3)c4c(ccc(c4F)NS(=O)(=O)c5cccc(c5)Br)F
SMILES	OpenEye OEToolkits	2.0.6	COc1c2cc(cnc2[nH]n1)c3cn(nn3)c4c(ccc(c4F)NS(=O)(=O)c5cccc(c5)Br)F

223532

PDB entries from 2024-08-07

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