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Summary Geometry Related PDB entries

J56

Summary

Name:	(2S)-N-(6-bromopyridin-2-yl)-3-[(1H-indazol-1-yl)acetyl]-1,3-thiazolidine-2-carboxamide
Formula:	C18 H16 Br N5 O2 S
Formal charge:	0
Formula weight:	446.321 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-N-(6-bromopyridin-2-yl)-3-[(1H-indazol-1-yl)acetyl]-1,3-thiazolidine-2-carboxamide
OpenEye OEToolkits	2.0.6	(2~{S})-~{N}-(6-bromanylpyridin-2-yl)-3-(2-indazol-1-ylethanoyl)-1,3-thiazolidine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(C1SCCN1C(=O)Cn3c2ccccc2cn3)Nc4nc(ccc4)Br
InChI	InChI	1.03	InChI=1S/C18H16BrN5O2S/c19-14-6-3-7-15(21-14)22-17(26)18-23(8-9-27-18)16(25)11-24-13-5-2-1-4-12(13)10-20-24/h1-7,10,18H,8-9,11H2,(H,21,22,26)/t18-/m0/s1
InChIKey	InChI	1.03	JSZBVXMPHMCOIC-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.385	Brc1cccc(NC(=O)[C@@H]2SCCN2C(=O)Cn3ncc4ccccc34)n1
SMILES	CACTVS	3.385	Brc1cccc(NC(=O)[CH]2SCCN2C(=O)Cn3ncc4ccccc34)n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)cnn2CC(=O)N3CCS[C@H]3C(=O)Nc4cccc(n4)Br
SMILES	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)cnn2CC(=O)N3CCSC3C(=O)Nc4cccc(n4)Br

227344

건을2024-11-13부터공개중

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