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Summary Geometry Related PDB entries

E3S

Summary

Name:	(1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[(3-oxo-2,3-dihydro-1,2-oxazol-5-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
Formula:	C26 H28 F N3 O5
Formal charge:	0
Formula weight:	481.516 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[(3-oxo-2,3-dihydro-1,2-oxazol-5-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
OpenEye OEToolkits	2.0.6	(1~{R})-~{N}-(4-~{tert}-butyl-3-fluoranyl-phenyl)-6-methoxy-2-[2-(3-oxidanylidene-1,2-oxazol-5-yl)ethanoyl]-3,4-dihydro-1~{H}-isoquinoline-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3cc2C(C(=O)Nc1cc(c(cc1)C(C)(C)C)F)N(CCc2cc3OC)C(CC4=CC(=O)NO4)=O
InChI	InChI	1.03	InChI=1S/C26H28FN3O5/c1-26(2,3)20-8-5-16(12-21(20)27)28-25(33)24-19-7-6-17(34-4)11-15(19)9-10-30(24)23(32)14-18-13-22(31)29-35-18/h5-8,11-13,24H,9-10,14H2,1-4H3,(H,28,33)(H,29,31)/t24-/m1/s1
InChIKey	InChI	1.03	GSZJCGDGBYIJKI-XMMPIXPASA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc2[C@@H](N(CCc2c1)C(=O)CC3=CC(=O)NO3)C(=O)Nc4ccc(c(F)c4)C(C)(C)C
SMILES	CACTVS	3.385	COc1ccc2[CH](N(CCc2c1)C(=O)CC3=CC(=O)NO3)C(=O)Nc4ccc(c(F)c4)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)(C)c1ccc(cc1F)NC(=O)[C@H]2c3ccc(cc3CCN2C(=O)CC4=CC(=O)NO4)OC
SMILES	OpenEye OEToolkits	2.0.6	CC(C)(C)c1ccc(cc1F)NC(=O)C2c3ccc(cc3CCN2C(=O)CC4=CC(=O)NO4)OC

223532

數據於2024-08-07公開中

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