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Summary Geometry Related PDB entries

8QY

Summary

Name:	N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-N'-[(2S)-1-(thiophen-3-yl)propan-2-yl]urea
Formula:	C19 H27 N3 O2 S
Formal charge:	0
Formula weight:	361.502 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-N'-[(2S)-1-(thiophen-3-yl)propan-2-yl]urea
OpenEye OEToolkits	2.0.7	1-[(2~{S})-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[(2~{S})-1-thiophen-3-ylpropan-2-yl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1ccc(cc1)CC(CNC(=O)NC(C)Cc1ccsc1)N(C)C
InChI	InChI	1.03	InChI=1S/C19H27N3O2S/c1-14(10-16-8-9-25-13-16)21-19(24)20-12-17(22(2)3)11-15-4-6-18(23)7-5-15/h4-9,13-14,17,23H,10-12H2,1-3H3,(H2,20,21,24)/t14-,17-/m0/s1
InChIKey	InChI	1.03	MEDBIJOVZJEMBI-YOEHRIQHSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](Cc1cscc1)NC(=O)NC[C@H](Cc2ccc(O)cc2)N(C)C
SMILES	CACTVS	3.385	C[CH](Cc1cscc1)NC(=O)NC[CH](Cc2ccc(O)cc2)N(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](Cc1ccsc1)NC(=O)NC[C@H](Cc2ccc(cc2)O)N(C)C
SMILES	OpenEye OEToolkits	2.0.7	CC(Cc1ccsc1)NC(=O)NCC(Cc2ccc(cc2)O)N(C)C

221716

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