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Summary Geometry Related PDB entries

LOD

Summary

Name:	(3S)-5'-chloro-5-(cyclobutylmethyl)-2',3',4,5-tetrahydro-2H-spiro[1,5-benzoxazepine-3,1'-indene]-7-carboxylic acid
Formula:	C23 H24 Cl N O3
Formal charge:	0
Formula weight:	397.895 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S)-5'-chloro-5-(cyclobutylmethyl)-2',3',4,5-tetrahydro-2H-spiro[1,5-benzoxazepine-3,1'-indene]-7-carboxylic acid
OpenEye OEToolkits	2.0.7	(3~{S})-6-chloranyl-5'-(cyclobutylmethyl)spiro[1,2-dihydroindene-3,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c5c(Cl)cc4CCC2(COc1ccc(cc1N(C2)CC3CCC3)C(O)=O)c4c5
InChI	InChI	1.03	InChI=1S/C23H24ClNO3/c24-18-5-6-19-16(10-18)8-9-23(19)13-25(12-15-2-1-3-15)20-11-17(22(26)27)4-7-21(20)28-14-23/h4-7,10-11,15H,1-3,8-9,12-14H2,(H,26,27)/t23-/m0/s1
InChIKey	InChI	1.03	YLXRDIJLTBHLLJ-QHCPKHFHSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccc2OC[C@]3(CCc4cc(Cl)ccc34)CN(CC5CCC5)c2c1
SMILES	CACTVS	3.385	OC(=O)c1ccc2OC[C]3(CCc4cc(Cl)ccc34)CN(CC5CCC5)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(=O)O)N(C[C@@]3(CCc4c3ccc(c4)Cl)CO2)CC5CCC5
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(=O)O)N(CC3(CCc4c3ccc(c4)Cl)CO2)CC5CCC5

218853

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