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

115

Summary

Name:	(3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid
Synonyms:	FLUVASTATIN
Formula:	C24 H26 F N O4
Formal charge:	0
Formula weight:	411.466 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid
OpenEye OEToolkits	1.7.6	(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-yl-indol-2-yl]-3,5-bis(oxidanyl)hept-6-enoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c12ccccc1n(c(c2c3ccc(cc3)F)\C=C\C(CC(O)CC(=O)O)O)C(C)C
InChI	InChI	1.03	InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1
InChIKey	InChI	1.03	FJLGEFLZQAZZCD-MCBHFWOFSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)n1c2ccccc2c(c3ccc(F)cc3)c1/C=C/[C@@H](O)C[C@@H](O)CC(O)=O
SMILES	CACTVS	3.385	CC(C)n1c2ccccc2c(c3ccc(F)cc3)c1C=C[CH](O)C[CH](O)CC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)n1c2ccccc2c(c1/C=C/[C@H](C[C@H](CC(=O)O)O)O)c3ccc(cc3)F
SMILES	OpenEye OEToolkits	1.7.6	CC(C)n1c2ccccc2c(c1C=CC(CC(CC(=O)O)O)O)c3ccc(cc3)F

220472

PDB entries from 2024-05-29

PDB statistics

PDBj update info

Contact PDBj

numon