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Summary Geometry Related PDB entries

LK7

Summary

Name:	(1R,4S,7AS)-1-(1-FORMYLPROP-1-EN-1-YL)-4-METHOXY-2,4,5,6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID
Formula:	C14 H19 N O4
Formal charge:	0
Formula weight:	265.305 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(1R,4S,7aS)-1-[(1E)-1-formylprop-1-en-1-yl]-4-methoxy-2,4,5,6,7,7a-hexahydro-1H-isoindole-3-carboxylic acid
OpenEye OEToolkits	1.5.0	(3R,3aS,7S)-7-methoxy-3-(1-oxobut-2-en-2-yl)-3,3a,4,5,6,7-hexahydro-2H-isoindole-1-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C/C(=C/C)C1NC(=C2C1CCCC2OC)C(=O)O
SMILES_CANONICAL	CACTVS	3.341	CO[C@H]1CCC[C@@H]2[C@@H](NC(=C12)C(O)=O)C(=C/C)\C=O
SMILES	CACTVS	3.341	CO[CH]1CCC[CH]2[CH](NC(=C12)C(O)=O)C(=CC)C=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC=C(C=O)[C@H]1[C@H]2CCC[C@@H](C2=C(N1)C(=O)O)OC
SMILES	OpenEye OEToolkits	1.5.0	CC=C(C=O)C1C2CCCC(C2=C(N1)C(=O)O)OC
InChI	InChI	1.03	InChI=1S/C14H19NO4/c1-3-8(7-16)12-9-5-4-6-10(19-2)11(9)13(15-12)14(17)18/h3,7,9-10,12,15H,4-6H2,1-2H3,(H,17,18)/b8-3-/t9-,10-,12-/m0/s1
InChIKey	InChI	1.03	ZYKSDPVHVMSKIL-IIHMJNQGSA-N

222415

PDB entries from 2024-07-10

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