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Summary Geometry Related PDB entries

Z1Z

Summary

Name:	(3S,5R)-N-(4-chloro-3-fluorophenyl)-1-(4-glycylpiperazine-1-carbonyl)-5-(hydroxymethyl)piperidine-3-carboxamide
Formula:	C20 H27 Cl F N5 O4
Formal charge:	0
Formula weight:	455.911 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S,5R)-N-(4-chloro-3-fluorophenyl)-1-(4-glycylpiperazine-1-carbonyl)-5-(hydroxymethyl)piperidine-3-carboxamide
OpenEye OEToolkits	2.0.7	(3~{S},5~{R})-1-[4-(2-azanylethanoyl)piperazin-1-yl]carbonyl-~{N}-(4-chloranyl-3-fluoranyl-phenyl)-5-(hydroxymethyl)piperidine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CC(CC(CO)C1)C(=O)Nc1ccc(Cl)c(F)c1)N1CCN(CC1)C(=O)CN
InChI	InChI	1.06	InChI=1S/C20H27ClFN5O4/c21-16-2-1-15(8-17(16)22)24-19(30)14-7-13(12-28)10-27(11-14)20(31)26-5-3-25(4-6-26)18(29)9-23/h1-2,8,13-14,28H,3-7,9-12,23H2,(H,24,30)/t13-,14+/m1/s1
InChIKey	InChI	1.06	IUMJQOWKMYPJNQ-KGLIPLIRSA-N
SMILES_CANONICAL	CACTVS	3.385	NCC(=O)N1CCN(CC1)C(=O)N2C[C@H](CO)C[C@@H](C2)C(=O)Nc3ccc(Cl)c(F)c3
SMILES	CACTVS	3.385	NCC(=O)N1CCN(CC1)C(=O)N2C[CH](CO)C[CH](C2)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)C(=O)CN)CO)F)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1NC(=O)C2CC(CN(C2)C(=O)N3CCN(CC3)C(=O)CN)CO)F)Cl

222415

건을2024-07-10부터공개중

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