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Summary Geometry Related PDB entries

XP7

Summary

Name:	(5S)-5-(3-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidin-1-yl}-3-oxopropyl)pyrrolidin-2-one
Formula:	C19 H24 Cl F N2 O3
Formal charge:	0
Formula weight:	382.857 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5S)-5-(3-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidin-1-yl}-3-oxopropyl)pyrrolidin-2-one
OpenEye OEToolkits	2.0.7	(5~{S})-5-[3-[4-[(2-chloranyl-4-fluoranyl-phenoxy)methyl]piperidin-1-yl]-3-oxidanylidene-propyl]pyrrolidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(OCC2CCN(C(=O)CCC1CCC(N1)=O)CC2)c(Cl)cc(cc3)F
InChI	InChI	1.03	InChI=1S/C19H24ClFN2O3/c20-16-11-14(21)1-4-17(16)26-12-13-7-9-23(10-8-13)19(25)6-3-15-2-5-18(24)22-15/h1,4,11,13,15H,2-3,5-10,12H2,(H,22,24)/t15-/m0/s1
InChIKey	InChI	1.03	AKWBGFHQJGRBNZ-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(OCC2CCN(CC2)C(=O)CC[C@@H]3CCC(=O)N3)c(Cl)c1
SMILES	CACTVS	3.385	Fc1ccc(OCC2CCN(CC2)C(=O)CC[CH]3CCC(=O)N3)c(Cl)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1F)Cl)OCC2CCN(CC2)C(=O)CC[C@@H]3CCC(=O)N3
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1F)Cl)OCC2CCN(CC2)C(=O)CCC3CCC(=O)N3

222415

PDB entries from 2024-07-10

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