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

8Z3

Summary

Name:	(2S)-2-[10-fluoranyl-1,4-dimethyl-2-(4-methyl-2-oxidanyl-phenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
Formula:	C29 H32 F N O6 S
Formal charge:	0
Formula weight:	541.631 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(2~{S})-2-[10-fluoranyl-1,4-dimethyl-2-(4-methyl-2-oxidanyl-phenyl)-5-methylsulfonyl-6~{H}-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C29H32FNO6S/c1-15-11-12-19(21(32)13-15)22-16(2)23-25-18(9-8-10-20(25)30)14-31(38(7,35)36)26(23)17(3)24(22)27(28(33)34)37-29(4,5)6/h8-13,27,32H,14H2,1-7H3,(H,33,34)/t27-/m0/s1
InChIKey	InChI	1.03	CBVIAFDVGLUIGG-MHZLTWQESA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(c(O)c1)c2c(C)c3c(N(Cc4cccc(F)c34)[S](C)(=O)=O)c(C)c2[C@H](OC(C)(C)C)C(O)=O
SMILES	CACTVS	3.385	Cc1ccc(c(O)c1)c2c(C)c3c(N(Cc4cccc(F)c34)[S](C)(=O)=O)c(C)c2[CH](OC(C)(C)C)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(c(c1)O)c2c(c-3c(c(c2[C@@H](C(=O)O)OC(C)(C)C)C)N(Cc4c3c(ccc4)F)S(=O)(=O)C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(c(c1)O)c2c(c-3c(c(c2C(C(=O)O)OC(C)(C)C)C)N(Cc4c3c(ccc4)F)S(=O)(=O)C)C

221051

PDB entries from 2024-06-12

PDB statistics

PDBj update info

Contact PDBj

numon