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Summary Geometry Related PDB entries

8DV

Summary

Name:	(R)-4-(6-(1-(cyclopropylsulfonyl)cyclopropyl)-2-(1H-indol-4-yl)pyrimidin-4-yl)-3-methylmorpholine
Synonyms:	4-{4-[1-(cyclopropylsulfonyl)cyclopropyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl}-1H-indole
Formula:	C23 H26 N4 O3 S
Formal charge:	0
Formula weight:	438.543 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{4-[1-(cyclopropylsulfonyl)cyclopropyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl}-1H-indole
OpenEye OEToolkits	2.0.6	(3~{R})-4-[6-(1-cyclopropylsulfonylcyclopropyl)-2-(1~{H}-indol-4-yl)pyrimidin-4-yl]-3-methyl-morpholine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1(C)COCCN1c6cc(C3(S(=O)(=O)C2CC2)CC3)nc(c4c5c(ccc4)ncc5)n6
InChI	InChI	1.03	InChI=1S/C23H26N4O3S/c1-15-14-30-12-11-27(15)21-13-20(23(8-9-23)31(28,29)16-5-6-16)25-22(26-21)18-3-2-4-19-17(18)7-10-24-19/h2-4,7,10,13,15-16,24H,5-6,8-9,11-12,14H2,1H3/t15-/m1/s1
InChIKey	InChI	1.03	NTJNSGIJAQGTSK-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4[nH]ccc34)C5(CC5)[S](=O)(=O)C6CC6
SMILES	CACTVS	3.385	C[CH]1COCCN1c2cc(nc(n2)c3cccc4[nH]ccc34)C5(CC5)[S](=O)(=O)C6CC6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4c3cc[nH]4)C5(CC5)S(=O)(=O)C6CC6
SMILES	OpenEye OEToolkits	2.0.6	CC1COCCN1c2cc(nc(n2)c3cccc4c3cc[nH]4)C5(CC5)S(=O)(=O)C6CC6

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PDB entries from 2024-07-10

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