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Summary Geometry Related PDB entries

470

Summary

Name:	(3aS,6aR)-5-[(4E)-oct-4-en-4-yl]-N,4-diphenyl-2,3,6,6a-tetrahydropentalen-3a(1H)-amine
Formula:	C28 H35 N
Formal charge:	0
Formula weight:	385.584 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3aS,6aR)-5-[(4E)-oct-4-en-4-yl]-N,4-diphenyl-2,3,6,6a-tetrahydropentalen-3a(1H)-amine
OpenEye OEToolkits	1.7.0	(3aS,6aR)-5-[(E)-oct-4-en-4-yl]-N,4-diphenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(c1ccccc1)C23C(=C(/C(=C/CCC)CCC)CC3CCC2)c4ccccc4
SMILES_CANONICAL	CACTVS	3.370	CCC\C=C(/CCC)C1=C(c2ccccc2)[C@@]3(CCC[C@@H]3C1)Nc4ccccc4
SMILES	CACTVS	3.370	CCCC=C(CCC)C1=C(c2ccccc2)[C]3(CCC[CH]3C1)Nc4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CCC/C=C(\CCC)/C1=C([C@@]2(CCC[C@@H]2C1)Nc3ccccc3)c4ccccc4
SMILES	OpenEye OEToolkits	1.7.0	CCCC=C(CCC)C1=C(C2(CCCC2C1)Nc3ccccc3)c4ccccc4
InChI	InChI	1.03	InChI=1S/C28H35N/c1-3-5-14-22(13-4-2)26-21-24-17-12-20-28(24,29-25-18-10-7-11-19-25)27(26)23-15-8-6-9-16-23/h6-11,14-16,18-19,24,29H,3-5,12-13,17,20-21H2,1-2H3/b22-14+/t24-,28+/m1/s1
InChIKey	InChI	1.03	WRZLRWJDJPFDGG-KTNSFKJWSA-N

224931

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