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Summary Geometry Related PDB entries

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Summary

Name:	(3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-9-OL
Formula:	C18 H18 O3
Formal charge:	0
Formula weight:	282.334 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-9-ol
OpenEye OEToolkits	1.5.0	(3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-9-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Oc1ccc(cc1)C4Oc2c(c(O)ccc2)C3CCCC34
SMILES_CANONICAL	CACTVS	3.341	Oc1ccc(cc1)[C@@H]2Oc3cccc(O)c3[C@@H]4CCC[C@H]24
SMILES	CACTVS	3.341	Oc1ccc(cc1)[CH]2Oc3cccc(O)c3[CH]4CCC[CH]24
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(c2c(c1)O[C@H]([C@@H]3[C@H]2CCC3)c4ccc(cc4)O)O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(c2c(c1)OC(C3C2CCC3)c4ccc(cc4)O)O
InChI	InChI	1.03	InChI=1S/C18H18O3/c19-12-9-7-11(8-10-12)18-14-4-1-3-13(14)17-15(20)5-2-6-16(17)21-18/h2,5-10,13-14,18-20H,1,3-4H2/t13-,14+,18+/m1/s1
InChIKey	InChI	1.03	FSYFYSFYUHBIHE-GLJUWKHASA-N

248636

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