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Summary Geometry Related PDB entries

F5S

Summary

Name:	(1aR,2Z,4E,6E,14R,15aR)-9,11-dihydroxy-6-{[(4-methoxyphenyl)methoxy]imino}-14-methyl-1a,6,7,14,15,15a-hexahydro-12H-oxireno[e][2]benzoxacyclotetradecin-12-one
Formula:	C26 H27 N O7
Formal charge:	0
Formula weight:	465.495 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1aR,2Z,4E,6E,14R,15aR)-9,11-dihydroxy-6-{[(4-methoxyphenyl)methoxy]imino}-14-methyl-1a,6,7,14,15,15a-hexahydro-12H-oxireno[e][2]benzoxacyclotetradecin-12-one
OpenEye OEToolkits	2.0.6	(4~{R},6~{R},9~{Z},11~{E},13~{E})-13-[(4-methoxyphenyl)methoxyimino]-4-methyl-17,19-bis(oxidanyl)-3,7-dioxatricyclo[13.4.0.0^{6,8}]nonadeca-1(15),9,11,16,18-pentaen-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C2/C(C=CC=CC1C(O1)CC(OC(c3c(O)cc(cc23)O)=O)C)=N\OCc4ccc(OC)cc4
InChI	InChI	1.03	InChI=1S/C26H27NO7/c1-16-11-24-23(34-24)6-4-3-5-19(27-32-15-17-7-9-21(31-2)10-8-17)12-18-13-20(28)14-22(29)25(18)26(30)33-16/h3-10,13-14,16,23-24,28-29H,11-12,15H2,1-2H3/b5-3+,6-4-,27-19-/t16-,23-,24-/m1/s1
InChIKey	InChI	1.03	PACPIEIVCXUTPG-XVFAOPLPSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(CO/N=C/2Cc3cc(O)cc(O)c3C(=O)O[C@H](C)C[C@H]4O[C@@H]4/C=C\C=C/2)cc1
SMILES	CACTVS	3.385	COc1ccc(CON=C2Cc3cc(O)cc(O)c3C(=O)O[CH](C)C[CH]4O[CH]4C=CC=C2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@@H]1C[C@@H]2C(O2)/C=C\C=C\C(=N\OCc3ccc(cc3)OC)\Cc4cc(cc(c4C(=O)O1)O)O
SMILES	OpenEye OEToolkits	2.0.6	CC1CC2C(O2)C=CC=CC(=NOCc3ccc(cc3)OC)Cc4cc(cc(c4C(=O)O1)O)O

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