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Summary Geometry Related PDB entries

4DO

Summary

Name:	N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-N~4~-(1H-indazol-4-yl)-N~4~-methylpyrimidine-2,4-diamine
Formula:	C19 H16 F N7 O2 S
Formal charge:	0
Formula weight:	425.439 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-N~4~-(1H-indazol-4-yl)-N~4~-methylpyrimidine-2,4-diamine
OpenEye OEToolkits	1.9.2	N2-[1,1-bis(oxidanylidene)-2,3-dihydro-1,2-benzothiazol-6-yl]-5-fluoranyl-N4-(1H-indazol-4-yl)-N4-methyl-pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S1(=O)NCc2c1cc(cc2)Nc3ncc(F)c(n3)N(C)c4cccc5c4cnn5
InChI	InChI	1.03	InChI=1S/C19H16FN7O2S/c1-27(16-4-2-3-15-13(16)9-22-26-15)18-14(20)10-21-19(25-18)24-12-6-5-11-8-23-30(28,29)17(11)7-12/h2-7,9-10,23H,8H2,1H3,(H,22,26)(H,21,24,25)
InChIKey	InChI	1.03	AKKNJEBKJABIRC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(c1cccc2[nH]ncc12)c3nc(Nc4ccc5CN[S](=O)(=O)c5c4)ncc3F
SMILES	CACTVS	3.385	CN(c1cccc2[nH]ncc12)c3nc(Nc4ccc5CN[S](=O)(=O)c5c4)ncc3F
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CN(c1cccc2c1cn[nH]2)c3c(cnc(n3)Nc4ccc5c(c4)S(=O)(=O)NC5)F
SMILES	OpenEye OEToolkits	1.9.2	CN(c1cccc2c1cn[nH]2)c3c(cnc(n3)Nc4ccc5c(c4)S(=O)(=O)NC5)F

224572

PDB entries from 2024-09-04

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