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Summary Geometry Related PDB entries

RB2

Summary

Name:	2-({4-CHLORO-2-[HYDROXY(METHOXY)METHYL]CYCLOHEXYL}AMINO)ETHANE-1,1,2-TRIOL
Formula:	C10 H20 Cl N O5
Formal charge:	0
Formula weight:	269.723 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2S)-2-({(1S,2S,4S)-4-chloro-2-[(R)-hydroxy(methoxy)methyl]cyclohexyl}amino)ethane-1,1,2-triol
OpenEye OEToolkits	1.5.0	2-[[4-chloro-2-(hydroxy-methoxy-methyl)cyclohexyl]amino]ethane-1,1,2-triol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	ClC1CC(C(NC(O)C(O)O)CC1)C(O)OC
SMILES_CANONICAL	CACTVS	3.341	CO[C@@H](O)[C@H]1C[C@@H](Cl)CC[C@@H]1N[C@@H](O)C(O)O
SMILES	CACTVS	3.341	CO[CH](O)[CH]1C[CH](Cl)CC[CH]1N[CH](O)C(O)O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	COC(C1CC(CCC1NC(C(O)O)O)Cl)O
SMILES	OpenEye OEToolkits	1.5.0	COC(C1CC(CCC1NC(C(O)O)O)Cl)O
InChI	InChI	1.03	InChI=1S/C10H20ClNO5/c1-17-10(16)6-4-5(11)2-3-7(6)12-8(13)9(14)15/h5-10,12-16H,2-4H2,1H3/t5-,6?,7-,8?,10+/m0/s1
InChIKey	InChI	1.03	ZCXQIUYGWAQWDL-MOQQMVQXSA-N

224572

数据于2024-09-04公开中

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