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Summary Geometry Related PDB entries

XXS

Summary

Name:	4-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(S-methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl}-1H-indazole
Formula:	C20 H24 N6 O2 S
Formal charge:	0
Formula weight:	412.509 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(S-methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl}-1H-indazole
OpenEye OEToolkits	2.0.7	azanylidene-[1-[2-(1~{H}-indazol-4-yl)-6-[(3~{R})-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-methyl-oxidanylidene-$l^{6}-sulfane

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1(C)COCCN1c5cc(C2(S(C)(=N)=O)CC2)nc(c4cccc3c4cnn3)n5
InChI	InChI	1.03	InChI=1S/C20H24N6O2S/c1-13-12-28-9-8-26(13)18-10-17(20(6-7-20)29(2,21)27)23-19(24-18)14-4-3-5-16-15(14)11-22-25-16/h3-5,10-11,13,21H,6-9,12H2,1-2H3,(H,22,25)/t13-,29-/m1/s1
InChIKey	InChI	1.03	RGWFSUWYUBMWFI-JYCIKRDWSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4[nH]ncc34)C5(CC5)[S@](C)(=N)=O
SMILES	CACTVS	3.385	C[CH]1COCCN1c2cc(nc(n2)c3cccc4[nH]ncc34)C5(CC5)[S](C)(=N)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4c3cn[nH]4)C5(CC5)[S@](=N)(=O)C
SMILES	OpenEye OEToolkits	2.0.7	CC1COCCN1c2cc(nc(n2)c3cccc4c3cn[nH]4)C5(CC5)S(=N)(=O)C

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PDB entries from 2024-08-07

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