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Summary Geometry Related PDB entries

HYQ

Summary

Name:	REL-(3AR,4S,7R,7AS)-3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE
Synonyms:	(3AALPHA,4ALPHA,7ALPHA,7AALPHA)- 3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE
Formula:	C20 H18 N2 O4
Formal charge:	0
Formula weight:	350.368 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(3aR,4R,7S,7aS)-2-(4-nitronaphthalen-1-yl)hexahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-][N+](=O)c2c1c(cccc1)c(cc2)N4C(=O)C5C3CCC(CC3)C5C4=O
SMILES_CANONICAL	CACTVS	3.341	[O-][N+](=O)c1ccc(N2C(=O)[C@H]3C4CCC(CC4)[C@H]3C2=O)c5ccccc15
SMILES	CACTVS	3.341	[O-][N+](=O)c1ccc(N2C(=O)[CH]3C4CCC(CC4)[CH]3C2=O)c5ccccc15
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)c(ccc2[N+](=O)[O-])N3C(=O)[C@H]4C5CCC([C@H]4C3=O)CC5
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)c(ccc2[N+](=O)[O-])N3C(=O)C4C5CCC(C4C3=O)CC5
InChI	InChI	1.03	InChI=1S/C20H18N2O4/c23-19-17-11-5-6-12(8-7-11)18(17)20(24)21(19)15-9-10-16(22(25)26)14-4-2-1-3-13(14)15/h1-4,9-12,17-18H,5-8H2/t11-,12+,17-,18+
InChIKey	InChI	1.03	DEJXHCDDTLTVNB-FRVJLOGJSA-N

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PDB entries from 2024-05-01

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