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Summary Geometry Related PDB entries

RLI

Summary

Name:	4-{[4'-methyl-2'-(propanoylamino)-4,5'-bi-1,3-thiazol-2-yl]amino}benzoic acid
Formula:	C17 H16 N4 O3 S2
Formal charge:	0
Formula weight:	388.464 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{[4'-methyl-2'-(propanoylamino)-4,5'-bi-1,3-thiazol-2-yl]amino}benzoic acid
OpenEye OEToolkits	1.7.6	4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c3ccc(Nc1nc(cs1)c2sc(nc2C)NC(=O)CC)cc3
InChI	InChI	1.03	InChI=1S/C17H16N4O3S2/c1-3-13(22)21-17-18-9(2)14(26-17)12-8-25-16(20-12)19-11-6-4-10(5-7-11)15(23)24/h4-8H,3H2,1-2H3,(H,19,20)(H,23,24)(H,18,21,22)
InChIKey	InChI	1.03	JOAXMWDTALNZFE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CCC(=O)Nc1sc(c(C)n1)c2csc(Nc3ccc(cc3)C(O)=O)n2
SMILES	CACTVS	3.370	CCC(=O)Nc1sc(c(C)n1)c2csc(Nc3ccc(cc3)C(O)=O)n2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCC(=O)Nc1nc(c(s1)c2csc(n2)Nc3ccc(cc3)C(=O)O)C
SMILES	OpenEye OEToolkits	1.7.6	CCC(=O)Nc1nc(c(s1)c2csc(n2)Nc3ccc(cc3)C(=O)O)C

222926

数据于2024-07-24公开中

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