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Summary Geometry Related PDB entries

R41

Summary

Name:	[(2R)-7-(2-aminopyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone
Formula:	C18 H19 Cl N4 O2
Formal charge:	0
Formula weight:	358.822 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(2R)-7-(2-aminopyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone
OpenEye OEToolkits	2.0.7	[(2~{R})-7-(2-azanylpyridin-4-yl)-5-chloranyl-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-yl-methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(cc(ccn1)c2cc(cc3c2OC(C3)C(=O)N4CCNCC4)Cl)N
InChI	InChI	1.03	InChI=1S/C18H19ClN4O2/c19-13-7-12-8-15(18(24)23-5-3-21-4-6-23)25-17(12)14(10-13)11-1-2-22-16(20)9-11/h1-2,7,9-10,15,21H,3-6,8H2,(H2,20,22)/t15-/m1/s1
InChIKey	InChI	1.03	JGHCITCCEQEXTL-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1cc(ccn1)c2cc(Cl)cc3C[C@@H](Oc23)C(=O)N4CCNCC4
SMILES	CACTVS	3.385	Nc1cc(ccn1)c2cc(Cl)cc3C[CH](Oc23)C(=O)N4CCNCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cnc(cc1c2cc(cc3c2O[C@H](C3)C(=O)N4CCNCC4)Cl)N
SMILES	OpenEye OEToolkits	2.0.7	c1cnc(cc1c2cc(cc3c2OC(C3)C(=O)N4CCNCC4)Cl)N

222624

數據於2024-07-17公開中

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