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Summary Geometry Related PDB entries

7CA

Summary

Name:	5,7-DIHYDROXY-2-(4-METHOXYPHENYL)-8-(3-METHYLBUTYL)-4-OXO-4H-CHROMEN-3-YL 6-DEOXY-ALPHA-L-MANNOPYRANOSIDE
Synonyms:	ICARISID II
Formula:	C27 H32 O10
Formal charge:	0
Formula weight:	516.537 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside
OpenEye OEToolkits	1.5.0	5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-chromen-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C2C(OC1OC(C(O)C(O)C1O)C)=C(Oc3c(c(O)cc(O)c23)CCC(C)C)c4ccc(OC)cc4
SMILES_CANONICAL	CACTVS	3.341	COc1ccc(cc1)C2=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)c4c(O)cc(O)c(CCC(C)C)c4O2
SMILES	CACTVS	3.341	COc1ccc(cc1)C2=C(O[CH]3O[CH](C)[CH](O)[CH](O)[CH]3O)C(=O)c4c(O)cc(O)c(CCC(C)C)c4O2
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(Oc3c(c(cc(c3C2=O)O)O)CCC(C)C)c4ccc(cc4)OC)O)O)O
SMILES	OpenEye OEToolkits	1.5.0	CC1C(C(C(C(O1)OC2=C(Oc3c(c(cc(c3C2=O)O)O)CCC(C)C)c4ccc(cc4)OC)O)O)O
InChI	InChI	1.03	InChI=1S/C27H32O10/c1-12(2)5-10-16-17(28)11-18(29)19-21(31)26(37-27-23(33)22(32)20(30)13(3)35-27)24(36-25(16)19)14-6-8-15(34-4)9-7-14/h6-9,11-13,20,22-23,27-30,32-33H,5,10H2,1-4H3/t13-,20-,22+,23+,27-/m0/s1
InChIKey	InChI	1.03	PFVZUXQCELCLBL-LVKFHIPRSA-N

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PDB entries from 2024-07-17

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