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Summary Geometry Related PDB entries

A1AO4

Summary

Name:	(5R)-5-benzyl-3-[(R)-(5-fluoro-3-methyl-1H-indol-2-yl)(phenyl)methyl]-4-hydroxyfuran-2(5H)-one
Formula:	C27 H22 F N O3
Formal charge:	0
Formula weight:	427.467 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5R)-5-benzyl-3-[(R)-(5-fluoro-3-methyl-1H-indol-2-yl)(phenyl)methyl]-4-hydroxyfuran-2(5H)-one
OpenEye OEToolkits	2.0.7	(2~{R})-4-[(~{R})-(5-fluoranyl-3-methyl-1~{H}-indol-2-yl)-phenyl-methyl]-3-oxidanyl-2-(phenylmethyl)-2~{H}-furan-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cc2c(C)c([NH]c2cc1)C(C=1C(=O)OC(Cc2ccccc2)C=1O)c1ccccc1
InChI	InChI	1.06	InChI=1S/C27H22FNO3/c1-16-20-15-19(28)12-13-21(20)29-25(16)23(18-10-6-3-7-11-18)24-26(30)22(32-27(24)31)14-17-8-4-2-5-9-17/h2-13,15,22-23,29-30H,14H2,1H3/t22-,23-/m1/s1
InChIKey	InChI	1.06	QPBGSPJKZSCMQU-DHIUTWEWSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1c([nH]c2ccc(F)cc12)[C@H](c3ccccc3)C4=C(O)[C@@H](Cc5ccccc5)OC4=O
SMILES	CACTVS	3.385	Cc1c([nH]c2ccc(F)cc12)[CH](c3ccccc3)C4=C(O)[CH](Cc5ccccc5)OC4=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c2cc(ccc2[nH]c1[C@H](c3ccccc3)C4=C([C@H](OC4=O)Cc5ccccc5)O)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1c2cc(ccc2[nH]c1C(c3ccccc3)C4=C(C(OC4=O)Cc5ccccc5)O)F

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