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Summary Geometry Related PDB entries

X5B

Summary

Name:	(2R,3R,4R,5S)-1-{2-[4-(2-{[(5M)-3-chloro-5-(pyridazin-3-yl)phenyl]amino}ethyl)phenyl]ethyl}-2-(hydroxymethyl)piperidine-3,4,5-triol
Formula:	C26 H31 Cl N4 O4
Formal charge:	0
Formula weight:	499.002 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R,3R,4R,5S)-1-{2-[4-(2-{[(5M)-3-chloro-5-(pyridazin-3-yl)phenyl]amino}ethyl)phenyl]ethyl}-2-(hydroxymethyl)piperidine-3,4,5-triol
OpenEye OEToolkits	2.0.7	(2~{R},3~{R},4~{R},5~{S})-1-[2-[4-[2-[(3-chloranyl-5-pyridazin-3-yl-phenyl)amino]ethyl]phenyl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(cc(c1)NCCc1ccc(CCN2CC(O)C(O)C(O)C2CO)cc1)c1cccnn1
InChI	InChI	1.06	InChI=1S/C26H31ClN4O4/c27-20-12-19(22-2-1-9-29-30-22)13-21(14-20)28-10-7-17-3-5-18(6-4-17)8-11-31-15-24(33)26(35)25(34)23(31)16-32/h1-6,9,12-14,23-26,28,32-35H,7-8,10-11,15-16H2/t23-,24+,25-,26-/m1/s1
InChIKey	InChI	1.06	OCKWGRBGNLPCDQ-XDZVQPMWSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc2ccc(CCNc3cc(Cl)cc(c3)c4cccnn4)cc2
SMILES	CACTVS	3.385	OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCc2ccc(CCNc3cc(Cl)cc(c3)c4cccnn4)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(nnc1)c2cc(cc(c2)Cl)NCCc3ccc(cc3)CCN4C[C@@H]([C@H]([C@@H]([C@H]4CO)O)O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(nnc1)c2cc(cc(c2)Cl)NCCc3ccc(cc3)CCN4CC(C(C(C4CO)O)O)O

222415

건을2024-07-10부터공개중

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