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Summary Geometry Related PDB entries

LOJ

Summary

Name:	(3S)-5-(cyclobutylmethyl)-3-(2,4-dichlorophenyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylic acid
Formula:	C21 H21 Cl2 N O3
Formal charge:	0
Formula weight:	406.302 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S)-5-(cyclobutylmethyl)-3-(2,4-dichlorophenyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylic acid
OpenEye OEToolkits	2.0.7	(3~{S})-5-(cyclobutylmethyl)-3-(2,4-dichlorophenyl)-3,4-dihydro-2~{H}-1,5-benzoxazepine-7-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4c(c(C1COc3ccc(cc3N(C1)CC2CCC2)C(O)=O)ccc4Cl)Cl
InChI	InChI	1.03	InChI=1S/C21H21Cl2NO3/c22-16-5-6-17(18(23)9-16)15-11-24(10-13-2-1-3-13)19-8-14(21(25)26)4-7-20(19)27-12-15/h4-9,13,15H,1-3,10-12H2,(H,25,26)/t15-/m0/s1
InChIKey	InChI	1.03	FLTAOBQLOVJBJL-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccc2OC[C@H](CN(CC3CCC3)c2c1)c4ccc(Cl)cc4Cl
SMILES	CACTVS	3.385	OC(=O)c1ccc2OC[CH](CN(CC3CCC3)c2c1)c4ccc(Cl)cc4Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(=O)O)N(C[C@@H](CO2)c3ccc(cc3Cl)Cl)CC4CCC4
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(=O)O)N(CC(CO2)c3ccc(cc3Cl)Cl)CC4CCC4

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