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Summary Geometry Related PDB entries

QLL

Summary

Name:	2-({[4-(benzyloxy)-1H-indazol-3-yl]methyl}sulfanyl)-5-(methylsulfanyl)pyrimidin-4-ol
Formula:	C20 H18 N4 O2 S2
Formal charge:	0
Formula weight:	410.513 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-({[4-(benzyloxy)-1H-indazol-3-yl]methyl}sulfanyl)-5-(methylsulfanyl)pyrimidin-4-ol
OpenEye OEToolkits	2.0.7	5-methylsulfanyl-2-[(4-phenylmethoxy-1~{H}-indazol-3-yl)methylsulfanyl]pyrimidin-4-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1nc(ncc1SC)SCc1n[NH]c2cccc(OCc3ccccc3)c21
InChI	InChI	1.06	InChI=1S/C20H18N4O2S2/c1-27-17-10-21-20(22-19(17)25)28-12-15-18-14(23-24-15)8-5-9-16(18)26-11-13-6-3-2-4-7-13/h2-10H,11-12H2,1H3,(H,23,24)(H,21,22,25)
InChIKey	InChI	1.06	WPFAYHFCRNQLGD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CSc1cnc(SCc2n[nH]c3cccc(OCc4ccccc4)c23)nc1O
SMILES	CACTVS	3.385	CSc1cnc(SCc2n[nH]c3cccc(OCc4ccccc4)c23)nc1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CSc1cnc(nc1O)SCc2c3c(cccc3OCc4ccccc4)[nH]n2
SMILES	OpenEye OEToolkits	2.0.7	CSc1cnc(nc1O)SCc2c3c(cccc3OCc4ccccc4)[nH]n2

222415

數據於2024-07-10公開中

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