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Summary Geometry Related PDB entries

3ST

Summary

Name:	1-{[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]methyl}piperidine-4-carboxamide
Formula:	C19 H30 N6 O3
Formal charge:	0
Formula weight:	390.48 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-{[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]methyl}piperidine-4-carboxamide
OpenEye OEToolkits	1.9.2	1-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-bis(oxidanylidene)purin-8-yl]methyl]piperidine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2N(c1nc(n(c1C(=O)N2C)CCC(C)C)CN3CCC(C(=O)N)CC3)C
InChI	InChI	1.03	InChI=1S/C19H30N6O3/c1-12(2)5-10-25-14(11-24-8-6-13(7-9-24)16(20)26)21-17-15(25)18(27)23(4)19(28)22(17)3/h12-13H,5-11H2,1-4H3,(H2,20,26)
InChIKey	InChI	1.03	IOCDTSBNIYANHP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)CCn1c(CN2CCC(CC2)C(N)=O)nc3N(C)C(=O)N(C)C(=O)c13
SMILES	CACTVS	3.385	CC(C)CCn1c(CN2CCC(CC2)C(N)=O)nc3N(C)C(=O)N(C)C(=O)c13
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CC(C)CCn1c(nc2c1C(=O)N(C(=O)N2C)C)CN3CCC(CC3)C(=O)N
SMILES	OpenEye OEToolkits	1.9.2	CC(C)CCn1c(nc2c1C(=O)N(C(=O)N2C)C)CN3CCC(CC3)C(=O)N

247947

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