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Summary Geometry Related PDB entries

NCZ

Summary

Name:	2-HYDROXY-7-METHOXY-5-METHYL-NAPHTHALENE-1-CARBOXYLIC ACID MESO-2,5-DIHYDROXY-CYCLOPENT-3-ENYL ESTER
Formula:	C18 H18 O6
Formal charge:	0
Formula weight:	330.332 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(1r,2R,5S)-2,5-dihydroxycyclopent-3-en-1-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate
OpenEye OEToolkits	1.5.0	[(2S,5R)-2,5-dihydroxy-1-cyclopent-3-enyl] 2-hydroxy-7-methoxy-5-methyl-naphthalene-1-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OC1C(O)C=CC1O)c3c2cc(OC)cc(c2ccc3O)C
SMILES_CANONICAL	CACTVS	3.341	COc1cc(C)c2ccc(O)c(C(=O)O[C@H]3[C@H](O)C=C[C@@H]3O)c2c1
SMILES	CACTVS	3.341	COc1cc(C)c2ccc(O)c(C(=O)O[CH]3[CH](O)C=C[CH]3O)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1cc(cc2c1ccc(c2C(=O)OC3[C@H](C=C[C@H]3O)O)O)OC
SMILES	OpenEye OEToolkits	1.5.0	Cc1cc(cc2c1ccc(c2C(=O)OC3C(C=CC3O)O)O)OC
InChI	InChI	1.03	InChI=1S/C18H18O6/c1-9-7-10(23-2)8-12-11(9)3-4-13(19)16(12)18(22)24-17-14(20)5-6-15(17)21/h3-8,14-15,17,19-21H,1-2H3/t14-,15+,17+
InChIKey	InChI	1.03	XILHLKXLRFUQFI-QLPKVWCKSA-N

223790

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