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Summary Geometry Related PDB entries

A1AOZ

Summary

Name:	(5S)-3-[(S)-[5-fluoro-3-(propan-2-yl)-1H-indol-2-yl](phenyl)methyl]-4-hydroxy-5-(propan-2-yl)-1,5-dihydro-2H-pyrrol-2-one
Formula:	C25 H27 F N2 O2
Formal charge:	0
Formula weight:	406.492 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5S)-3-[(S)-[5-fluoro-3-(propan-2-yl)-1H-indol-2-yl](phenyl)methyl]-4-hydroxy-5-(propan-2-yl)-1,5-dihydro-2H-pyrrol-2-one
OpenEye OEToolkits	2.0.7	(2~{R})-4-[(~{R})-(5-fluoranyl-3-propan-2-yl-1~{H}-indol-2-yl)-phenyl-methyl]-3-oxidanyl-2-propan-2-yl-1,2-dihydropyrrol-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC1=C(C(c2ccccc2)c2[NH]c3ccc(F)cc3c2C(C)C)C(=O)NC1C(C)C
InChI	InChI	1.06	InChI=1S/C25H27FN2O2/c1-13(2)19-17-12-16(26)10-11-18(17)27-23(19)20(15-8-6-5-7-9-15)21-24(29)22(14(3)4)28-25(21)30/h5-14,20,22,27,29H,1-4H3,(H,28,30)/t20-,22+/m0/s1
InChIKey	InChI	1.06	CWIPGGRTALBOKM-RBBKRZOGSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@H]1NC(=O)C(=C1O)[C@@H](c2ccccc2)c3[nH]c4ccc(F)cc4c3C(C)C
SMILES	CACTVS	3.385	CC(C)[CH]1NC(=O)C(=C1O)[CH](c2ccccc2)c3[nH]c4ccc(F)cc4c3C(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)c1c2cc(ccc2[nH]c1[C@H](c3ccccc3)C4=C([C@H](NC4=O)C(C)C)O)F
SMILES	OpenEye OEToolkits	2.0.7	CC(C)c1c2cc(ccc2[nH]c1C(c3ccccc3)C4=C(C(NC4=O)C(C)C)O)F

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PDB entries from 2026-01-28

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