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Summary Geometry Related PDB entries

GQL

Summary

Name:	(E)-[4-(3,5-difluorophenyl)-3H-pyrrolo[2,3-b]pyridin-3-ylidene](3-methoxyphenyl)methanol
Formula:	C21 H14 F2 N2 O2
Formal charge:	0
Formula weight:	364.345 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(E)-[4-(3,5-difluorophenyl)-3H-pyrrolo[2,3-b]pyridin-3-ylidene](3-methoxyphenyl)methanol
OpenEye OEToolkits	1.5.0	(E)-[4-(3,5-difluorophenyl)pyrrolo[5,4-b]pyridin-3-ylidene]-(3-methoxyphenyl)methanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc4cc(c1ccnc2N=CC(\c12)=C(\O)c3cccc(OC)c3)cc(F)c4
SMILES_CANONICAL	CACTVS	3.341	COc1cccc(c1)/C(O)=C/2C=Nc3nccc(c4cc(F)cc(F)c4)c/23
SMILES	CACTVS	3.341	COc1cccc(c1)C(O)=C2C=Nc3nccc(c4cc(F)cc(F)c4)c23
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	COc1cccc(c1)/C(=C/2\C=Nc3c2c(ccn3)c4cc(cc(c4)F)F)/O
SMILES	OpenEye OEToolkits	1.5.0	COc1cccc(c1)C(=C2C=Nc3c2c(ccn3)c4cc(cc(c4)F)F)O
InChI	InChI	1.03	InChI=1S/C21H14F2N2O2/c1-27-16-4-2-3-12(9-16)20(26)18-11-25-21-19(18)17(5-6-24-21)13-7-14(22)10-15(23)8-13/h2-11,26H,1H3/b20-18-
InChIKey	InChI	1.03	HQMUBYFTZASKLP-ZZEZOPTASA-N

222415

数据于2024-07-10公开中

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