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Summary Geometry Related PDB entries

K5S

Summary

Name:	[(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-1,2,3,4-tetrahydroisoquinolin-4-yl]acetic acid
Formula:	C29 H27 Cl F N O5
Formal charge:	0
Formula weight:	523.98 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-1,2,3,4-tetrahydroisoquinolin-4-yl]acetic acid
OpenEye OEToolkits	2.0.6	2-[(3~{S},4~{S})-2-(4-~{tert}-butyl-3-chloranyl-phenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoranyl-1-oxidanylidene-3,4-dihydroisoquinolin-4-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc5c(c1)C(=O)N(c2cc(Cl)c(C(C)(C)C)cc2)C(c4cc3OCCOc3cc4)C5CC(O)=O
InChI	InChI	1.03	InChI=1S/C29H27ClFNO5/c1-29(2,3)22-8-6-18(14-23(22)30)32-27(16-4-9-24-25(12-16)37-11-10-36-24)20(15-26(33)34)19-7-5-17(31)13-21(19)28(32)35/h4-9,12-14,20,27H,10-11,15H2,1-3H3,(H,33,34)/t20-,27+/m0/s1
InChIKey	InChI	1.03	JAIAHSWXASHNQH-CCLHPLFOSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)c1ccc(cc1Cl)N2[C@@H]([C@@H](CC(O)=O)c3ccc(F)cc3C2=O)c4ccc5OCCOc5c4
SMILES	CACTVS	3.385	CC(C)(C)c1ccc(cc1Cl)N2[CH]([CH](CC(O)=O)c3ccc(F)cc3C2=O)c4ccc5OCCOc5c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)(C)c1ccc(cc1Cl)N2[C@@H]([C@H](c3ccc(cc3C2=O)F)CC(=O)O)c4ccc5c(c4)OCCO5
SMILES	OpenEye OEToolkits	2.0.6	CC(C)(C)c1ccc(cc1Cl)N2C(C(c3ccc(cc3C2=O)F)CC(=O)O)c4ccc5c(c4)OCCO5

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