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Summary Geometry Related PDB entries

T2B

Summary

Name:	4-{4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy}phenol
Formula:	C15 H15 I2 N O3
Formal charge:	0
Formula weight:	511.093 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy}phenol
OpenEye OEToolkits	1.7.6	4-[4-[(2S)-2-azanyl-3-oxidanyl-propyl]-2,6-bis(iodanyl)phenoxy]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Ic2cc(cc(I)c2Oc1ccc(O)cc1)CC(N)CO
InChI	InChI	1.03	InChI=1S/C15H15I2NO3/c16-13-6-9(5-10(18)8-19)7-14(17)15(13)21-12-3-1-11(20)2-4-12/h1-4,6-7,10,19-20H,5,8,18H2/t10-/m0/s1
InChIKey	InChI	1.03	NKOSKXJRVWVXRI-JTQLQIEISA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
SMILES	CACTVS	3.385	N[CH](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(ccc1O)Oc2c(cc(cc2I)C[C@@H](CO)N)I
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1O)Oc2c(cc(cc2I)CC(CO)N)I

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