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Summary Geometry Related PDB entries

3RX

Summary

Name:	N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-N'-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]ethane-1,2-diamine
Formula:	C22 H38 N2
Formal charge:	0
Formula weight:	330.551 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-N'-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]ethane-1,2-diamine
OpenEye OEToolkits	1.7.2	N'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethane-1,2-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=C\CCC(=C\CNCCNC3C1CC2CC3CC(C1)C2)\C)(\C)C
SMILES_CANONICAL	CACTVS	3.370	CC(C)=CCCC(/C)=C/CNCCNC1C2CC3CC(C2)CC1C3
SMILES	CACTVS	3.370	CC(C)=CCCC(C)=CCNCCNC1C2CC3CC(C2)CC1C3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	CC(=CCC/C(=C/CNCCNC1C2CC3CC(C2)CC1C3)/C)C
SMILES	OpenEye OEToolkits	1.7.2	CC(=CCCC(=CCNCCNC1C2CC3CC(C2)CC1C3)C)C
InChI	InChI	1.03	InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7+/t18-,19+,20-,21+,22-
InChIKey	InChI	1.03	JFIBVDBTCDTBRH-QMMKEILMSA-N

222415

PDB entries from 2024-07-10

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