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Summary Geometry Related PDB entries

Q54

Summary

Name:	(3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H,2'H-spiro[1,5-benzoxazepine-3,1'-naphthalene]-7-carboxylic acid
Formula:	C24 H26 Cl N O3
Formal charge:	0
Formula weight:	411.921 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c5c(Cl)cc4CCCC2(COc1ccc(cc1N(C2)CC3CCC3)C(O)=O)c4c5
InChI	InChI	1.03	InChI=1S/C24H26ClNO3/c25-19-7-8-20-17(11-19)5-2-10-24(20)14-26(13-16-3-1-4-16)21-12-18(23(27)28)6-9-22(21)29-15-24/h6-9,11-12,16H,1-5,10,13-15H2,(H,27,28)/t24-/m0/s1
InChIKey	InChI	1.03	UZONKUOJBLOPMC-DEOSSOPVSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccc2OC[C@]3(CCCc4cc(Cl)ccc34)CN(CC5CCC5)c2c1
SMILES	CACTVS	3.385	OC(=O)c1ccc2OC[C]3(CCCc4cc(Cl)ccc34)CN(CC5CCC5)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(=O)O)N(C[C@@]3(CCCc4c3ccc(c4)Cl)CO2)CC5CCC5
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(=O)O)N(CC3(CCCc4c3ccc(c4)Cl)CO2)CC5CCC5

223532

PDB entries from 2024-08-07

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