English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

A1AOS

Summary

Name:	N-(2-{6-fluoro-2-[(R)-[(5R)-4-hydroxy-5-methyl-2-oxo-5-phenyl-2,5-dihydrofuran-3-yl](phenyl)methyl]-1H-indol-3-yl}ethyl)acetamide
Formula:	C30 H27 F N2 O4
Formal charge:	0
Formula weight:	498.545 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(2-{6-fluoro-2-[(R)-[(5R)-4-hydroxy-5-methyl-2-oxo-5-phenyl-2,5-dihydrofuran-3-yl](phenyl)methyl]-1H-indol-3-yl}ethyl)acetamide
OpenEye OEToolkits	2.0.7	~{N}-[2-[6-fluoranyl-2-[(~{R})-[(5~{R})-5-methyl-4-oxidanyl-2-oxidanylidene-5-phenyl-furan-3-yl]-phenyl-methyl]-1~{H}-indol-3-yl]ethyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC1(OC(=O)C(=C1O)C(c1ccccc1)c1[NH]c2cc(F)ccc2c1CCNC(C)=O)c1ccccc1
InChI	InChI	1.06	InChI=1S/C30H27FN2O4/c1-18(34)32-16-15-23-22-14-13-21(31)17-24(22)33-27(23)25(19-9-5-3-6-10-19)26-28(35)30(2,37-29(26)36)20-11-7-4-8-12-20/h3-14,17,25,33,35H,15-16H2,1-2H3,(H,32,34)/t25-,30-/m1/s1
InChIKey	InChI	1.06	VLNFEBFEDUBDFH-FYBSXPHGSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)NCCc1c([nH]c2cc(F)ccc12)[C@H](c3ccccc3)C4=C(O)[C@](C)(OC4=O)c5ccccc5
SMILES	CACTVS	3.385	CC(=O)NCCc1c([nH]c2cc(F)ccc12)[CH](c3ccccc3)C4=C(O)[C](C)(OC4=O)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)NCCc1c2ccc(cc2[nH]c1[C@H](c3ccccc3)C4=C([C@@](OC4=O)(C)c5ccccc5)O)F
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)NCCc1c2ccc(cc2[nH]c1C(c3ccccc3)C4=C(C(OC4=O)(C)c5ccccc5)O)F

248335

PDB entries from 2026-01-28

PDB statistics

PDBj update info

Contact PDBj

numon