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Summary

Name:	2-fluoro-4-{[(1R)-6-methoxy-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid
Formula:	C23 H22 F N3 O5 S
Formal charge:	0
Formula weight:	471.501 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-fluoro-4-{[(1R)-6-methoxy-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid
OpenEye OEToolkits	2.0.7	2-fluoranyl-4-[[(1~{R})-6-methoxy-1-methyl-1-[2-oxidanylidene-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2~{H}-isoquinolin-7-yl]oxy]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(cc(c1C(O)=O)F)Oc2cc3c(cc2OC)CCNC3(C)CC(Nc4nccs4)=O
InChI	InChI	1.03	InChI=1S/C23H22FN3O5S/c1-23(12-20(28)27-22-25-7-8-33-22)16-11-19(18(31-2)9-13(16)5-6-26-23)32-14-3-4-15(21(29)30)17(24)10-14/h3-4,7-11,26H,5-6,12H2,1-2H3,(H,29,30)(H,25,27,28)/t23-/m1/s1
InChIKey	InChI	1.03	PZYUALDJGJBZEM-HSZRJFAPSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2CCN[C@](C)(CC(=O)Nc3sccn3)c2cc1Oc4ccc(C(O)=O)c(F)c4
SMILES	CACTVS	3.385	COc1cc2CCN[C](C)(CC(=O)Nc3sccn3)c2cc1Oc4ccc(C(O)=O)c(F)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@]1(c2cc(c(cc2CCN1)OC)Oc3ccc(c(c3)F)C(=O)O)CC(=O)Nc4nccs4
SMILES	OpenEye OEToolkits	2.0.7	CC1(c2cc(c(cc2CCN1)OC)Oc3ccc(c(c3)F)C(=O)O)CC(=O)Nc4nccs4

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