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Summary Geometry Related PDB entries

VCD

Summary

Name:	4-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonyl)cyclopropyl]pyrimidin-2-yl}-1H-indole
Formula:	C21 H24 N4 O3 S
Formal charge:	0
Formula weight:	412.505 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonyl)cyclopropyl]pyrimidin-2-yl}-1H-indole
OpenEye OEToolkits	2.0.7	(3~{R})-4-[2-(1~{H}-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]-3-methyl-morpholine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C5OCC(C)N(c4cc(C1(S(C)(=O)=O)CC1)nc(c2cccc3c2ccn3)n4)C5
InChI	InChI	1.03	InChI=1S/C21H24N4O3S/c1-14-13-28-11-10-25(14)19-12-18(21(7-8-21)29(2,26)27)23-20(24-19)16-4-3-5-17-15(16)6-9-22-17/h3-6,9,12,14,22H,7-8,10-11,13H2,1-2H3/t14-/m1/s1
InChIKey	InChI	1.03	SCGCBAAYLFTIJU-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4[nH]ccc34)C5(CC5)[S](C)(=O)=O
SMILES	CACTVS	3.385	C[CH]1COCCN1c2cc(nc(n2)c3cccc4[nH]ccc34)C5(CC5)[S](C)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4c3cc[nH]4)C5(CC5)S(=O)(=O)C
SMILES	OpenEye OEToolkits	2.0.7	CC1COCCN1c2cc(nc(n2)c3cccc4c3cc[nH]4)C5(CC5)S(=O)(=O)C

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