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Summary Geometry Related PDB entries

QQH

Summary

Name:	[(3~{R})-3-carboxy-7-[(2,3-dimethylphenyl)methyl]-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium
Formula:	C19 H23 N2 O3 S
Formal charge:	1
Formula weight:	359.463 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	[(3~{R})-3-carboxy-7-[(2,3-dimethylphenyl)methyl]-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C19H22N2O3S/c1-11-6-5-7-13(12(11)2)8-14-9-16(22)21-15(19(23)24)10-25-18(21)17(14)20(3)4/h5-7,9,15H,8,10H2,1-4H3,(H,23,24)/p+1/t15-/m0/s1
InChIKey	InChI	1.03	ROYOKFGWFIQXTM-HNNXBMFYSA-O
SMILES_CANONICAL	CACTVS	3.385	C[NH+](C)C1=C2SC[C@H](N2C(=O)C=C1Cc3cccc(C)c3C)C(O)=O
SMILES	CACTVS	3.385	C[NH+](C)C1=C2SC[CH](N2C(=O)C=C1Cc3cccc(C)c3C)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cccc(c1C)CC2=CC(=O)N3[C@@H](CSC3=C2[NH+](C)C)C(=O)O
SMILES	OpenEye OEToolkits	2.0.6	Cc1cccc(c1C)CC2=CC(=O)N3C(CSC3=C2[NH+](C)C)C(=O)O

222624

数据于2024-07-17公开中

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