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Summary Geometry Related PDB entries

YIF

Summary

Name:	4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol
Formula:	C17 H21 N O3
Formal charge:	0
Formula weight:	287.354 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol
OpenEye OEToolkits	2.0.7	4-[2-[[(1~{R},2~{S})-1-(4-hydroxyphenyl)-1-oxidanyl-propan-2-yl]amino]ethyl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(c1ccc(O)cc1)C(C)NCCc1ccc(O)cc1
InChI	InChI	1.06	InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/t12-,17-/m0/s1
InChIKey	InChI	1.06	IOVGROKTTNBUGK-SJCJKPOMSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](NCCc1ccc(O)cc1)[C@H](O)c2ccc(O)cc2
SMILES	CACTVS	3.385	C[CH](NCCc1ccc(O)cc1)[CH](O)c2ccc(O)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]([C@@H](c1ccc(cc1)O)O)NCCc2ccc(cc2)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C(c1ccc(cc1)O)O)NCCc2ccc(cc2)O

227344

PDB entries from 2024-11-13

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