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Summary Geometry Related PDB entries

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Summary

Name:	(2R,3R,4R,5S)-1-{2-[4-(2-{[(5M)-3-chloro-5-(1,2,4-oxadiazol-3-yl)phenyl]amino}ethyl)phenyl]ethyl}-2-(hydroxymethyl)piperidine-3,4,5-triol
Formula:	C24 H29 Cl N4 O5
Formal charge:	0
Formula weight:	488.964 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-(1,2,4-oxadiazol-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-(1,2,4-oxadiazol-3-yl)phenyl]amino]ethyl]phenyl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OCC1C(O)C(O)C(O)CN1CCc1ccc(cc1)CCNc1cc(Cl)cc(c1)c1ncon1
InChI	InChI	1.06	InChI=1S/C24H29ClN4O5/c25-18-9-17(24-27-14-34-28-24)10-19(11-18)26-7-5-15-1-3-16(4-2-15)6-8-29-12-21(31)23(33)22(32)20(29)13-30/h1-4,9-11,14,20-23,26,30-33H,5-8,12-13H2/t20-,21+,22-,23-/m1/s1
InChIKey	InChI	1.06	IECIOXOWPHIYDY-KAOXLYBCSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc2ccc(CCNc3cc(Cl)cc(c3)c4nocn4)cc2
SMILES	CACTVS	3.385	OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCc2ccc(CCNc3cc(Cl)cc(c3)c4nocn4)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1CCNc2cc(cc(c2)Cl)c3ncon3)CCN4C[C@@H]([C@H]([C@@H]([C@H]4CO)O)O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CCNc2cc(cc(c2)Cl)c3ncon3)CCN4CC(C(C(C4CO)O)O)O

222415

PDB entries from 2024-07-10

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