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Summary

Name:	5-({4-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)methyl]phenyl}methyl)pyrimidine-2,4,6(1H,3H,5H)-trione
Formula:	C19 H18 N6 O5
Formal charge:	0
Formula weight:	410.383 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-({4-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)methyl]phenyl}methyl)pyrimidine-2,4,6(1H,3H,5H)-trione
OpenEye OEToolkits	2.0.7	5-[[4-[[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]methyl]phenyl]methyl]-1,3-diazinane-2,4,6-trione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(n2cnc1N(C(=O)N(C(c12)=O)C)C)c3ccc(cc3)CC4C(NC(=O)NC4=O)=O
InChI	InChI	1.03	InChI=1S/C19H18N6O5/c1-23-14-13(17(28)24(2)19(23)30)25(9-20-14)8-11-5-3-10(4-6-11)7-12-15(26)21-18(29)22-16(12)27/h3-6,9,12H,7-8H2,1-2H3,(H2,21,22,26,27,29)
InChIKey	InChI	1.03	LTIPFOPSFABABS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)N(C)c2ncn(Cc3ccc(CC4C(=O)NC(=O)NC4=O)cc3)c2C1=O
SMILES	CACTVS	3.385	CN1C(=O)N(C)c2ncn(Cc3ccc(CC4C(=O)NC(=O)NC4=O)cc3)c2C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1c2c(n(cn2)Cc3ccc(cc3)CC4C(=O)NC(=O)NC4=O)C(=O)N(C1=O)C
SMILES	OpenEye OEToolkits	2.0.7	CN1c2c(n(cn2)Cc3ccc(cc3)CC4C(=O)NC(=O)NC4=O)C(=O)N(C1=O)C

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数据于2024-07-10公开中

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