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Summary Geometry Related PDB entries

4XI

Summary

Name:	5-[[(2S)-2-(4-chlorophenyl)-1'-methyl-spiro[2H-indole-3,4'-piperidine]-1-yl]methyl]-N-oxidanyl-thiophene-2-carboxamide
Formula:	C25 H26 Cl N3 O2 S
Formal charge:	0
Formula weight:	468.011 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	5-[[(2~{S})-2-(4-chlorophenyl)-1'-methyl-spiro[2~{H}-indole-3,4'-piperidine]-1-yl]methyl]-~{N}-oxidanyl-thiophene-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C25H26ClN3O2S/c1-28-14-12-25(13-15-28)20-4-2-3-5-21(20)29(23(25)17-6-8-18(26)9-7-17)16-19-10-11-22(32-19)24(30)27-31/h2-11,23,31H,12-16H2,1H3,(H,27,30)/t23-/m0/s1
InChIKey	InChI	1.03	DLQYRYFSBDRUBH-QHCPKHFHSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCC2(CC1)[C@@H](N(Cc3sc(cc3)C(=O)NO)c4ccccc24)c5ccc(Cl)cc5
SMILES	CACTVS	3.385	CN1CCC2(CC1)[CH](N(Cc3sc(cc3)C(=O)NO)c4ccccc24)c5ccc(Cl)cc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1CCC2(CC1)c3ccccc3N([C@H]2c4ccc(cc4)Cl)Cc5ccc(s5)C(=O)NO
SMILES	OpenEye OEToolkits	2.0.7	CN1CCC2(CC1)c3ccccc3N(C2c4ccc(cc4)Cl)Cc5ccc(s5)C(=O)NO

222415

数据于2024-07-10公开中

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