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

YSK

Summary

Name:	3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-7-[(1~{S})-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1~{H}-indole-2-carboxylic acid
Formula:	C22 H20 F N3 O5 S
Formal charge:	0
Formula weight:	457.475 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-7-[(1~{S})-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1~{H}-indole-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H20FN3O5S/c1-11(21-24-12(2)31-26-21)15-5-4-6-16-18(20(22(27)28)25-19(15)16)13-7-8-14(17(23)9-13)10-32(3,29)30/h4-9,11,25H,10H2,1-3H3,(H,27,28)/t11-/m0/s1
InChIKey	InChI	1.06	KIPYOJMZYNOVAG-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](c1noc(C)n1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4
SMILES	CACTVS	3.385	C[CH](c1noc(C)n1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1nc(no1)[C@@H](C)c2cccc3c2[nH]c(c3c4ccc(c(c4)F)CS(=O)(=O)C)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1nc(no1)C(C)c2cccc3c2[nH]c(c3c4ccc(c(c4)F)CS(=O)(=O)C)C(=O)O

222415

数据于2024-07-10公开中

PDB statistics

PDBj update info

Contact PDBj

numon