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Summary Geometry Related PDB entries

740

Summary

Name:	N-[5-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)-1H-INDAZOL-3-YL]-2-(4-PIPERIDIN-1-YLPHENYL)ACETAMIDE
Formula:	C23 H27 N5 O3 S
Formal charge:	0
Formula weight:	453.557 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-[5-(1,1-dioxidoisothiazolidin-2-yl)-1H-indazol-3-yl]-2-(4-piperidin-1-ylphenyl)acetamide
OpenEye OEToolkits	1.5.0	N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-1H-indazol-3-yl]-2-(4-piperidin-1-ylphenyl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S5(=O)N(c1ccc2c(c1)c(nn2)NC(=O)Cc4ccc(N3CCCCC3)cc4)CCC5
SMILES_CANONICAL	CACTVS	3.341	O=C(Cc1ccc(cc1)N2CCCCC2)Nc3n[nH]c4ccc(cc34)N5CCC[S]5(=O)=O
SMILES	CACTVS	3.341	O=C(Cc1ccc(cc1)N2CCCCC2)Nc3n[nH]c4ccc(cc34)N5CCC[S]5(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1CC(=O)Nc2c3cc(ccc3[nH]n2)N4CCCS4(=O)=O)N5CCCCC5
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1CC(=O)Nc2c3cc(ccc3[nH]n2)N4CCCS4(=O)=O)N5CCCCC5
InChI	InChI	1.03	InChI=1S/C23H27N5O3S/c29-22(15-17-5-7-18(8-6-17)27-11-2-1-3-12-27)24-23-20-16-19(9-10-21(20)25-26-23)28-13-4-14-32(28,30)31/h5-10,16H,1-4,11-15H2,(H2,24,25,26,29)
InChIKey	InChI	1.03	ZXYIRNXOAJYLCU-UHFFFAOYSA-N

222624

数据于2024-07-17公开中

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