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

WFO

Summary

Name:	(2R)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3(4H)-yl)butanoic acid
Formula:	C17 H16 N2 O3 S
Formal charge:	0
Formula weight:	328.386 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3(4H)-yl)butanoic acid
OpenEye OEToolkits	2.0.7	(2~{S})-2-(6-methyl-4-oxidanylidene-5-phenyl-thieno[2,3-d]pyrimidin-3-yl)butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(CC)N1C=Nc2sc(C)c(c2C1=O)c1ccccc1
InChI	InChI	1.06	InChI=1S/C17H16N2O3S/c1-3-12(17(21)22)19-9-18-15-14(16(19)20)13(10(2)23-15)11-7-5-4-6-8-11/h4-9,12H,3H2,1-2H3,(H,21,22)/t12-/m1/s1
InChIKey	InChI	1.06	LGPFPZPACCUANZ-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[C@@H](N1C=Nc2sc(C)c(c3ccccc3)c2C1=O)C(O)=O
SMILES	CACTVS	3.385	CC[CH](N1C=Nc2sc(C)c(c3ccccc3)c2C1=O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC[C@@H](C(=O)O)N1C=Nc2c(c(c(s2)C)c3ccccc3)C1=O
SMILES	OpenEye OEToolkits	2.0.7	CCC(C(=O)O)N1C=Nc2c(c(c(s2)C)c3ccccc3)C1=O

224931

PDB entries from 2024-09-11

PDB statistics

PDBj update info

Contact PDBj

numon