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Summary Geometry Related PDB entries

K5P

Summary

Name:	(3S,4S)-2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
Formula:	C27 H27 N O4
Formal charge:	0
Formula weight:	429.508 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S,4S)-2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
OpenEye OEToolkits	2.0.6	(3~{S},4~{S})-2-(4-~{tert}-butylphenyl)-3-(4-methoxyphenyl)-1-oxidanylidene-3,4-dihydroisoquinoline-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4c(N3C(c1ccc(cc1)OC)C(c2ccccc2C3=O)C(=O)O)ccc(c4)C(C)(C)C
InChI	InChI	1.03	InChI=1S/C27H27NO4/c1-27(2,3)18-11-13-19(14-12-18)28-24(17-9-15-20(32-4)16-10-17)23(26(30)31)21-7-5-6-8-22(21)25(28)29/h5-16,23-24H,1-4H3,(H,30,31)/t23-,24+/m0/s1
InChIKey	InChI	1.03	VLZBEPGIJKIYGT-BJKOFHAPSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)[C@@H]2[C@@H](C(O)=O)c3ccccc3C(=O)N2c4ccc(cc4)C(C)(C)C
SMILES	CACTVS	3.385	COc1ccc(cc1)[CH]2[CH](C(O)=O)c3ccccc3C(=O)N2c4ccc(cc4)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)(C)c1ccc(cc1)N2[C@@H]([C@H](c3ccccc3C2=O)C(=O)O)c4ccc(cc4)OC
SMILES	OpenEye OEToolkits	2.0.6	CC(C)(C)c1ccc(cc1)N2C(C(c3ccccc3C2=O)C(=O)O)c4ccc(cc4)OC

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