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Summary Geometry Related PDB entries

2X5

Summary

Name:	(4R,4a'R,10a'R)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]chromen]-2-amine
Formula:	C19 H18 Cl N3 O3
Formal charge:	0
Formula weight:	371.818 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4R,4a'R,10a'R)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]chromen]-2-amine
OpenEye OEToolkits	1.7.6	(4aR,5R,10aR)-7-(5-chloranylpyridin-3-yl)spiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-2'-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(cnc1)c5cc3c(OC4COCCC4C32N=C(OC2)N)cc5
InChI	InChI	1.03	InChI=1S/C19H18ClN3O3/c20-13-5-12(7-22-8-13)11-1-2-16-15(6-11)19(10-25-18(21)23-19)14-3-4-24-9-17(14)26-16/h1-2,5-8,14,17H,3-4,9-10H2,(H2,21,23)/t14-,17-,19+/m0/s1
InChIKey	InChI	1.03	BGRWOLNAPSRJIS-UCLAIMLFSA-N
SMILES_CANONICAL	CACTVS	3.385	NC1=N[C@]2(CO1)[C@H]3CCOC[C@@H]3Oc4ccc(cc24)c5cncc(Cl)c5
SMILES	CACTVS	3.385	NC1=N[C]2(CO1)[CH]3CCOC[CH]3Oc4ccc(cc24)c5cncc(Cl)c5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc2c(cc1c3cc(cnc3)Cl)[C@@]4(COC(=N4)N)[C@H]5CCOC[C@@H]5O2
SMILES	OpenEye OEToolkits	1.7.6	c1cc2c(cc1c3cc(cnc3)Cl)C4(COC(=N4)N)C5CCOCC5O2

220113

PDB entries from 2024-05-22

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