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Summary Geometry Related PDB entries

QLE

Summary

Name:	[(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-bis(oxidanylidene)-1-oxacyclododec-9-en-4-yl] 3-(dimethylamino)propanoate
Formula:	C22 H37 N O5
Formal charge:	0
Formula weight:	395.533 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 N,N-dimethyl-beta-alaninate
OpenEye OEToolkits	1.9.2	[(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-bis(oxidanylidene)-1-oxacyclododec-9-en-4-yl] 3-(dimethylamino)propanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1OC(C(C=CC(=O)C(CC(C)C(OC(=O)CCN(C)C)C1C)C)C)CC
InChI	InChI	1.03	InChI=1S/C22H37NO5/c1-8-19-14(2)9-10-18(24)15(3)13-16(4)21(17(5)22(26)27-19)28-20(25)11-12-23(6)7/h9-10,14-17,19,21H,8,11-13H2,1-7H3/b10-9+/t14-,15-,16+,17-,19-,21+/m1/s1
InChIKey	InChI	1.03	ARTBSYNHBBHIBV-HSYQSNAQSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CCN(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)CCN(C)C)[CH](C)C[CH](C)C(=O)C=C[CH]1C
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	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)CCN(C)C)C)C)C
SMILES	OpenEye OEToolkits	1.9.2	CCC1C(C=CC(=O)C(CC(C(C(C(=O)O1)C)OC(=O)CCN(C)C)C)C)C

223532

PDB entries from 2024-08-07

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