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Summary Geometry Related PDB entries

JJ3

Summary

Name:	(3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-6-(METHOXYMETHYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL
Formula:	C20 H22 O4
Formal charge:	0
Formula weight:	326.386 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(3aS,4R,9bR)-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
OpenEye OEToolkits	1.5.0	(3aS,4R,9bR)-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Oc1ccc(cc1)C4Oc2c(cc(O)cc2C3CCCC34)COC
SMILES_CANONICAL	CACTVS	3.341	COCc1cc(O)cc2[C@@H]3CCC[C@@H]3[C@@H](Oc12)c4ccc(O)cc4
SMILES	CACTVS	3.341	COCc1cc(O)cc2[CH]3CCC[CH]3[CH](Oc12)c4ccc(O)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	COCc1cc(cc2c1O[C@H]([C@@H]3[C@H]2CCC3)c4ccc(cc4)O)O
SMILES	OpenEye OEToolkits	1.5.0	COCc1cc(cc2c1OC(C3C2CCC3)c4ccc(cc4)O)O
InChI	InChI	1.03	InChI=1S/C20H22O4/c1-23-11-13-9-15(22)10-18-16-3-2-4-17(16)19(24-20(13)18)12-5-7-14(21)8-6-12/h5-10,16-17,19,21-22H,2-4,11H2,1H3/t16-,17+,19+/m1/s1
InChIKey	InChI	1.03	RHQLNMNKTIOREN-AOIWGVFYSA-N

222624

PDB entries from 2024-07-17

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