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Summary Geometry Related PDB entries

1FM

Summary

Name:	(3S,5Z,8S,9S,11E)-8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione
Synonyms:	(5Z)-7-Oxozeaenol
Formula:	C19 H22 O7
Formal charge:	0
Formula weight:	362.374 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S,5Z,8S,9S,11E)-8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione
OpenEye OEToolkits	1.7.6	(2E,5S,6S,8Z,11S)-17-methoxy-11-methyl-5,6,15-tris(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(14),2,8,15,17-pentaene-7,13-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1OC(CC=CC(=O)C(O)C(O)CC=Cc2cc(OC)cc(O)c12)C
InChI	InChI	1.03	InChI=1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3-/t11-,15-,18+/m0/s1
InChIKey	InChI	1.03	NEQZWEXWOFPKOT-BYRRXHGESA-N
SMILES_CANONICAL	CACTVS	3.370	COc1cc(O)c2C(=O)O[C@@H](C)C\C=C/C(=O)[C@@H](O)[C@@H](O)C\C=C\c2c1
SMILES	CACTVS	3.370	COc1cc(O)c2C(=O)O[CH](C)CC=CC(=O)[CH](O)[CH](O)CC=Cc2c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@H]1C/C=C\C(=O)[C@H]([C@H](C/C=C/c2cc(cc(c2C(=O)O1)O)OC)O)O
SMILES	OpenEye OEToolkits	1.7.6	CC1CC=CC(=O)C(C(CC=Cc2cc(cc(c2C(=O)O1)O)OC)O)O

223532

PDB entries from 2024-08-07

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