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Summary Geometry Related PDB entries

Z2O

Summary

Name:	{4-[(3S,5R)-3-[(4-chloro-3-fluorophenyl)carbamoyl]-5-(hydroxymethyl)piperidine-1-carbonyl]piperazin-1-yl}acetic acid
Formula:	C20 H26 Cl F N4 O5
Formal charge:	0
Formula weight:	456.896 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	{4-[(3S,5R)-3-[(4-chloro-3-fluorophenyl)carbamoyl]-5-(hydroxymethyl)piperidine-1-carbonyl]piperazin-1-yl}acetic acid
OpenEye OEToolkits	2.0.7	2-[4-[(3~{S},5~{R})-3-[(4-chloranyl-3-fluoranyl-phenyl)carbamoyl]-5-(hydroxymethyl)piperidin-1-yl]carbonylpiperazin-1-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(=O)CN1CCN(CC1)C(=O)N1CC(CC(CO)C1)C(=O)Nc1ccc(Cl)c(F)c1
InChI	InChI	1.06	InChI=1S/C20H26ClFN4O5/c21-16-2-1-15(8-17(16)22)23-19(30)14-7-13(12-27)9-26(10-14)20(31)25-5-3-24(4-6-25)11-18(28)29/h1-2,8,13-14,27H,3-7,9-12H2,(H,23,30)(H,28,29)/t13-,14+/m1/s1
InChIKey	InChI	1.06	CDXSZJHTSAQVKF-KGLIPLIRSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@@H]1C[C@@H](CN(C1)C(=O)N2CCN(CC2)CC(O)=O)C(=O)Nc3ccc(Cl)c(F)c3
SMILES	CACTVS	3.385	OC[CH]1C[CH](CN(C1)C(=O)N2CCN(CC2)CC(O)=O)C(=O)Nc3ccc(Cl)c(F)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1NC(=O)[C@H]2C[C@H](CN(C2)C(=O)N3CCN(CC3)CC(=O)O)CO)F)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1NC(=O)C2CC(CN(C2)C(=O)N3CCN(CC3)CC(=O)O)CO)F)Cl

222415

数据于2024-07-10公开中

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