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Summary Geometry Related PDB entries

EJI

Summary

Name:	methyl 4-[(2~{S},3~{R})-3-(4-fluorophenyl)-1-(1-methanoylpiperidin-4-yl)-4-oxidanylidene-azetidin-2-yl]benzoate
Formula:	C23 H23 F N2 O4
Formal charge:	0
Formula weight:	410.438 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	methyl 4-[(2~{S},3~{R})-3-(4-fluorophenyl)-1-(1-methanoylpiperidin-4-yl)-4-oxidanylidene-azetidin-2-yl]benzoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H23FN2O4/c1-30-23(29)17-4-2-16(3-5-17)21-20(15-6-8-18(24)9-7-15)22(28)26(21)19-10-12-25(14-27)13-11-19/h2-9,14,19-21H,10-13H2,1H3/t20-,21+/m1/s1
InChIKey	InChI	1.06	WIVVLBDUDQXNLC-RTWAWAEBSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)c1ccc(cc1)[C@@H]2[C@H](C(=O)N2C3CCN(CC3)C=O)c4ccc(F)cc4
SMILES	CACTVS	3.385	COC(=O)c1ccc(cc1)[CH]2[CH](C(=O)N2C3CCN(CC3)C=O)c4ccc(F)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COC(=O)c1ccc(cc1)[C@@H]2[C@H](C(=O)N2C3CCN(CC3)C=O)c4ccc(cc4)F
SMILES	OpenEye OEToolkits	2.0.7	COC(=O)c1ccc(cc1)C2C(C(=O)N2C3CCN(CC3)C=O)c4ccc(cc4)F

223532

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