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Summary Geometry Related PDB entries

G91

Summary

Name:	(8S)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol
Formula:	C29 H28 F N O5
Formal charge:	0
Formula weight:	489.535 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(8S)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(ccc(c1)C5C2=C(CCOc3c2ccc(c3)O)c4ccc(O)cc4O5)OCCN6CC(C6)CF
InChI	InChI	1.03	InChI=1S/C29H28FNO5/c30-15-18-16-31(17-18)10-12-34-22-5-1-19(2-6-22)29-28-24(23-7-3-21(33)14-27(23)36-29)9-11-35-26-13-20(32)4-8-25(26)28/h1-8,13-14,18,29,32-33H,9-12,15-17H2/t29-/m0/s1
InChIKey	InChI	1.03	OXWBLBDJUUJFFV-LJAQVGFWSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc2c(OCCC3=C2[C@@H](Oc4cc(O)ccc34)c5ccc(OCCN6CC(CF)C6)cc5)c1
SMILES	CACTVS	3.385	Oc1ccc2c(OCCC3=C2[CH](Oc4cc(O)ccc34)c5ccc(OCCN6CC(CF)C6)cc5)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(ccc1[C@H]2C3=C(CCOc4c3ccc(c4)O)c5ccc(cc5O2)O)OCCN6CC(C6)CF
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1C2C3=C(CCOc4c3ccc(c4)O)c5ccc(cc5O2)O)OCCN6CC(C6)CF

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