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Summary Geometry Related PDB entries

D1H

Summary

Name:	1,1'-ETHANE-1,2-DIYLBIS(3,7-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE)
Synonyms:	1-(2-(THEOBROMINE-1-YL)ETHYL)-BROMINE
Formula:	C16 H18 N8 O4
Formal charge:	0
Formula weight:	386.365 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	1,1'-ethane-1,2-diylbis(3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione)
OpenEye OEToolkits	1.5.0	1-[2-(3,7-dimethyl-2,6-dioxo-purin-1-yl)ethyl]-3,7-dimethyl-purine-2,6-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C2c1n(cnc1N(C(=O)N2CCN4C(=O)N(c3ncn(c3C4=O)C)C)C)C
SMILES_CANONICAL	CACTVS	3.341	Cn1cnc2N(C)C(=O)N(CCN3C(=O)N(C)c4ncn(C)c4C3=O)C(=O)c12
SMILES	CACTVS	3.341	Cn1cnc2N(C)C(=O)N(CCN3C(=O)N(C)c4ncn(C)c4C3=O)C(=O)c12
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cn1cnc2c1C(=O)N(C(=O)N2C)CCN3C(=O)c4c(ncn4C)N(C3=O)C
SMILES	OpenEye OEToolkits	1.5.0	Cn1cnc2c1C(=O)N(C(=O)N2C)CCN3C(=O)c4c(ncn4C)N(C3=O)C
InChI	InChI	1.03	InChI=1S/C16H18N8O4/c1-19-7-17-11-9(19)13(25)23(15(27)21(11)3)5-6-24-14(26)10-12(18-8-20(10)2)22(4)16(24)28/h7-8H,5-6H2,1-4H3
InChIKey	InChI	1.03	DHOOHIKQTUGDOW-UHFFFAOYSA-N

226262

PDB entries from 2024-10-16

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