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Summary Geometry Related PDB entries

A1A4R

Summary

Name:	(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
Formula:	C28 H26 Cl N O5
Formal charge:	0
Formula weight:	491.963 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
OpenEye OEToolkits	2.0.7	(3~{S},4~{S})-2-(4-~{tert}-butyl-3-chloranyl-phenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxidanylidene-3,4-dihydroisoquinoline-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)(C)c1ccc(cc1Cl)N1C(=O)c2ccccc2C(C(=O)O)C1c1ccc2OCCOc2c1
InChI	InChI	1.06	InChI=1S/C28H26ClNO5/c1-28(2,3)20-10-9-17(15-21(20)29)30-25(16-8-11-22-23(14-16)35-13-12-34-22)24(27(32)33)18-6-4-5-7-19(18)26(30)31/h4-11,14-15,24-25H,12-13H2,1-3H3,(H,32,33)/t24-,25+/m0/s1
InChIKey	InChI	1.06	XGDKZTMGSABEJP-LOSJGSFVSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)c1ccc(cc1Cl)N2[C@@H]([C@@H](C(O)=O)c3ccccc3C2=O)c4ccc5OCCOc5c4
SMILES	CACTVS	3.385	CC(C)(C)c1ccc(cc1Cl)N2[CH]([CH](C(O)=O)c3ccccc3C2=O)c4ccc5OCCOc5c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)c1ccc(cc1Cl)N2[C@@H]([C@H](c3ccccc3C2=O)C(=O)O)c4ccc5c(c4)OCCO5
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)c1ccc(cc1Cl)N2C(C(c3ccccc3C2=O)C(=O)O)c4ccc5c(c4)OCCO5

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