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Summary

Name:	5-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(S-methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl}isoquinoline
Formula:	C22 H25 N5 O2 S
Formal charge:	0
Formula weight:	423.531 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(S-methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl}isoquinoline
OpenEye OEToolkits	2.0.7	azanylidene-[1-[2-isoquinolin-5-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(N(CCOC1)c5cc(C2(CC2)S(C)(=N)=O)nc(c4cccc3c4ccnc3)n5)C
InChI	InChI	1.03	InChI=1S/C22H25N5O2S/c1-15-14-29-11-10-27(15)20-12-19(22(7-8-22)30(2,23)28)25-21(26-20)18-5-3-4-16-13-24-9-6-17(16)18/h3-6,9,12-13,15,23H,7-8,10-11,14H2,1-2H3/t15-,30-/m1/s1
InChIKey	InChI	1.03	QKKJIBZPNHULHG-DHMKHTPVSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4cnccc34)C5(CC5)[S@](C)(=N)=O
SMILES	CACTVS	3.385	C[CH]1COCCN1c2cc(nc(n2)c3cccc4cnccc34)C5(CC5)[S](C)(=N)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4c3ccnc4)C5(CC5)[S@](=N)(=O)C
SMILES	OpenEye OEToolkits	2.0.7	CC1COCCN1c2cc(nc(n2)c3cccc4c3ccnc4)C5(CC5)S(=N)(=O)C

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PDB entries from 2024-07-10

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