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Summary

Name:	N-{(3S)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-1-benzothiophene-3-carboxamide
Formula:	C27 H23 N3 O3 S
Formal charge:	0
Formula weight:	469.555 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{(3S)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-1-benzothiophene-3-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-[(3~{S})-3-(2-methylphenyl)-6-(oxetan-3-ylamino)-1-oxidanylidene-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1ccccc1C1NC(=O)c2cc(NC3COC3)cc(NC(=O)c3csc4ccccc43)c21
InChI	InChI	1.06	InChI=1S/C27H23N3O3S/c1-15-6-2-3-7-18(15)25-24-20(26(31)30-25)10-16(28-17-12-33-13-17)11-22(24)29-27(32)21-14-34-23-9-5-4-8-19(21)23/h2-11,14,17,25,28H,12-13H2,1H3,(H,29,32)(H,30,31)/t25-/m0/s1
InChIKey	InChI	1.06	GQTFJOHRQMWEAZ-VWLOTQADSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccccc1[C@@H]2NC(=O)c3cc(NC4COC4)cc(NC(=O)c5csc6ccccc56)c23
SMILES	CACTVS	3.385	Cc1ccccc1[CH]2NC(=O)c3cc(NC4COC4)cc(NC(=O)c5csc6ccccc56)c23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccccc1[C@H]2c3c(cc(cc3NC(=O)c4csc5c4cccc5)NC6COC6)C(=O)N2
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccccc1C2c3c(cc(cc3NC(=O)c4csc5c4cccc5)NC6COC6)C(=O)N2

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