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Summary Geometry Related PDB entries

11M

Summary

Name:	1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine
Formula:	C23 H24 N2 O2 S2
Formal charge:	0
Formula weight:	424.579 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine
OpenEye OEToolkits	1.5.0	[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfanyl-2-benzothiophen-1-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(c1sc(SC)c2ccccc12)N5CCC3(c4cc(ccc4OC3)CN)CC5
SMILES_CANONICAL	CACTVS	3.341	CSc1sc(C(=O)N2CCC3(CC2)COc4ccc(CN)cc34)c5ccccc15
SMILES	CACTVS	3.341	CSc1sc(C(=O)N2CCC3(CC2)COc4ccc(CN)cc34)c5ccccc15
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CSc1c2ccccc2c(s1)C(=O)N3CCC4(CC3)COc5c4cc(cc5)CN
SMILES	OpenEye OEToolkits	1.5.0	CSc1c2ccccc2c(s1)C(=O)N3CCC4(CC3)COc5c4cc(cc5)CN
InChI	InChI	1.03	InChI=1S/C23H24N2O2S2/c1-28-22-17-5-3-2-4-16(17)20(29-22)21(26)25-10-8-23(9-11-25)14-27-19-7-6-15(13-24)12-18(19)23/h2-7,12H,8-11,13-14,24H2,1H3
InChIKey	InChI	1.03	VCUDZTCDUDDJGG-UHFFFAOYSA-N

221716

PDB entries from 2024-06-26

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