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Summary Geometry Related PDB entries

A1AUU

Summary

Name:	(4R)-4-[4-(5-fluoro-1H-indol-3-yl)piperidine-1-carbonyl]piperidin-2-one
Formula:	C19 H22 F N3 O2
Formal charge:	0
Formula weight:	343.395 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4R)-4-[4-(5-fluoro-1H-indol-3-yl)piperidine-1-carbonyl]piperidin-2-one
OpenEye OEToolkits	2.0.7	(4~{R})-4-[4-(5-fluoranyl-1~{H}-indol-3-yl)piperidin-1-yl]carbonylpiperidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(C1CC(=O)NCC1)N1CCC(CC1)c1c[NH]c2ccc(F)cc12
InChI	InChI	1.06	InChI=1S/C19H22FN3O2/c20-14-1-2-17-15(10-14)16(11-22-17)12-4-7-23(8-5-12)19(25)13-3-6-21-18(24)9-13/h1-2,10-13,22H,3-9H2,(H,21,24)/t13-/m1/s1
InChIKey	InChI	1.06	QDBIALQKWZMDJW-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc2[nH]cc(C3CCN(CC3)C(=O)[C@@H]4CCNC(=O)C4)c2c1
SMILES	CACTVS	3.385	Fc1ccc2[nH]cc(C3CCN(CC3)C(=O)[CH]4CCNC(=O)C4)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1F)c(c[nH]2)C3CCN(CC3)C(=O)[C@@H]4CCNC(=O)C4
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1F)c(c[nH]2)C3CCN(CC3)C(=O)C4CCNC(=O)C4

224201

數據於2024-08-28公開中

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