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Summary Geometry Related PDB entries

XB1

Summary

Name:	N-{3-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]propyl}-N'-[2-(morpholin-4-yl)ethyl]thiourea
Formula:	C17 H27 N7 O3 S2
Formal charge:	0
Formula weight:	441.571 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{3-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]propyl}-N'-[2-(morpholin-4-yl)ethyl]thiourea
OpenEye OEToolkits	2.0.7	1-[3-[[1,3-dimethyl-2,6-bis(oxidanylidene)-9~{H}-purin-8-yl]sulfanyl]propyl]-3-(2-morpholin-4-ylethyl)thiourea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(CCSc2nc1C(=O)N(C(N(c1n2)C)=O)C)NC(NCCN3CCOCC3)=S
InChI	InChI	1.03	InChI=1S/C17H27N7O3S2/c1-22-13-12(14(25)23(2)17(22)26)20-16(21-13)29-11-3-4-18-15(28)19-5-6-24-7-9-27-10-8-24/h3-11H2,1-2H3,(H,20,21)(H2,18,19,28)
InChIKey	InChI	1.03	DFOUYIHNRZAXAX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)N(C)c2[nH]c(SCCCNC(=S)NCCN3CCOCC3)nc2C1=O
SMILES	CACTVS	3.385	CN1C(=O)N(C)c2[nH]c(SCCCNC(=S)NCCN3CCOCC3)nc2C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1c2c(nc([nH]2)SCCCNC(=S)NCCN3CCOCC3)C(=O)N(C1=O)C
SMILES	OpenEye OEToolkits	2.0.7	CN1c2c(nc([nH]2)SCCCNC(=S)NCCN3CCOCC3)C(=O)N(C1=O)C

221371

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