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Summary Geometry Related PDB entries

ZI3

Summary

Name:	N-[3-(4-chlorophenyl)oxetan-3-yl]-1-propanoyl-1,2,3,4-tetrahydroquinoline-5-carboxamide
Formula:	C22 H23 Cl N2 O3
Formal charge:	0
Formula weight:	398.883 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[3-(4-chlorophenyl)oxetan-3-yl]-1-propanoyl-1,2,3,4-tetrahydroquinoline-5-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-[3-(4-chlorophenyl)oxetan-3-yl]-1-propanoyl-3,4-dihydro-2~{H}-quinoline-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC1(COC1)c1ccc(Cl)cc1)c1cccc2N(CCCc21)C(=O)CC
InChI	InChI	1.06	InChI=1S/C22H23ClN2O3/c1-2-20(26)25-12-4-6-17-18(5-3-7-19(17)25)21(27)24-22(13-28-14-22)15-8-10-16(23)11-9-15/h3,5,7-11H,2,4,6,12-14H2,1H3,(H,24,27)
InChIKey	InChI	1.06	KBBNTEQRMWVNFG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CCCc2c1cccc2C(=O)NC3(COC3)c4ccc(Cl)cc4
SMILES	CACTVS	3.385	CCC(=O)N1CCCc2c1cccc2C(=O)NC3(COC3)c4ccc(Cl)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)N1CCCc2c1cccc2C(=O)NC3(COC3)c4ccc(cc4)Cl
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N1CCCc2c1cccc2C(=O)NC3(COC3)c4ccc(cc4)Cl

222415

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