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Summary

Name:	(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 2-[(dimethylamino)methyl]benzoate
Formula:	C27 H39 N O5
Formal charge:	0
Formula weight:	457.602 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 2-[(dimethylamino)methyl]benzoate
OpenEye OEToolkits	1.7.6	[(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-bis(oxidanylidene)-1-oxacyclododec-9-en-4-yl] 2-[(dimethylamino)methyl]benzoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2OC(C(C=CC(=O)C(CC(C)C(OC(=O)c1ccccc1CN(C)C)C2C)C)C)CC
InChI	InChI	1.03	InChI=1S/C27H39NO5/c1-8-24-17(2)13-14-23(29)18(3)15-19(4)25(20(5)26(30)32-24)33-27(31)22-12-10-9-11-21(22)16-28(6)7/h9-14,17-20,24-25H,8,15-16H2,1-7H3/b14-13+/t17-,18-,19+,20-,24-,25+/m1/s1
InChIKey	InChI	1.03	MOCRSXQIFXBPAF-JBTKYFGMSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)c2ccccc2CN(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C
SMILES	CACTVS	3.385	CC[CH]1OC(=O)[CH](C)[CH](OC(=O)c2ccccc2CN(C)C)[CH](C)C[CH](C)C(=O)C=C[CH]1C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)OC(=O)c2ccccc2CN(C)C)C)C)C
SMILES	OpenEye OEToolkits	1.7.6	CCC1C(C=CC(=O)C(CC(C(C(C(=O)O1)C)OC(=O)c2ccccc2CN(C)C)C)C)C

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