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Summary Geometry Related PDB entries

078

Summary

Name:	(2R,3R,4R,5S)-3,5-bis(azanyl)-1,6-diphenyl-hexane-2,4-diol
Formula:	C18 H24 N2 O2
Formal charge:	0
Formula weight:	300.395 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2,4-diamino-1,2,4,6-tetradeoxy-1,6-diphenyl-D-glucitol
OpenEye OEToolkits	1.7.2	(2R,3R,4R,5S)-3,5-bis(azanyl)-1,6-diphenyl-hexane-2,4-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(Cc1ccccc1)C(N)C(O)C(N)Cc2ccccc2
InChI	InChI	1.03	InChI=1S/C18H24N2O2/c19-15(11-13-7-3-1-4-8-13)18(22)17(20)16(21)12-14-9-5-2-6-10-14/h1-10,15-18,21-22H,11-12,19-20H2/t15-,16+,17+,18+/m0/s1
InChIKey	InChI	1.03	FMWGQMVNSHZGIZ-BSDSXHPESA-N
SMILES_CANONICAL	CACTVS	3.370	N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](N)[C@H](O)Cc2ccccc2
SMILES	CACTVS	3.370	N[CH](Cc1ccccc1)[CH](O)[CH](N)[CH](O)Cc2ccccc2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	c1ccc(cc1)C[C@@H]([C@H]([C@@H]([C@@H](Cc2ccccc2)O)N)O)N
SMILES	OpenEye OEToolkits	1.7.2	c1ccc(cc1)CC(C(C(C(Cc2ccccc2)O)N)O)N

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