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Summary Geometry Related PDB entries

R0D

Summary

Name:	(5-chloro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]methanone
Formula:	C21 H19 Cl N2 O3
Formal charge:	0
Formula weight:	382.84 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5-chloro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]methanone
OpenEye OEToolkits	2.0.7	(5-chloranylspiro[indole-3,4'-piperidine]-1'-yl)-[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C3CC2(c1cc(Cl)ccc1N=C2)CCN3C(C5COc4ccccc4O5)=O
InChI	InChI	1.03	InChI=1S/C21H19ClN2O3/c22-14-5-6-16-15(11-14)21(13-23-16)7-9-24(10-8-21)20(25)19-12-26-17-3-1-2-4-18(17)27-19/h1-6,11,13,19H,7-10,12H2/t19-/m1/s1
InChIKey	InChI	1.03	FORRKPPZDDUANL-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc2N=CC3(CCN(CC3)C(=O)[C@H]4COc5ccccc5O4)c2c1
SMILES	CACTVS	3.385	Clc1ccc2N=CC3(CCN(CC3)C(=O)[CH]4COc5ccccc5O4)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)OC[C@@H](O2)C(=O)N3CCC4(CC3)C=Nc5c4cc(cc5)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)OCC(O2)C(=O)N3CCC4(CC3)C=Nc5c4cc(cc5)Cl

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數據於2024-07-17公開中

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