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Summary Geometry Related PDB entries

2LC

Summary

Name:	2-fluoro-6-[(3S)-tetrahydrofuran-3-ylamino]-4-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide
Formula:	C22 H26 F N3 O3
Formal charge:	0
Formula weight:	399.459 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-fluoro-6-[(3S)-tetrahydrofuran-3-ylamino]-4-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide
OpenEye OEToolkits	1.7.6	2-fluoranyl-6-[[(3S)-oxolan-3-yl]amino]-4-(3,6,6-trimethyl-4-oxidanylidene-5,7-dihydroindol-1-yl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C4c1c(n(cc1C)c2cc(c(c(F)c2)C(=O)N)NC3CCOC3)CC(C)(C)C4
InChI	InChI	1.03	InChI=1S/C22H26FN3O3/c1-12-10-26(17-8-22(2,3)9-18(27)19(12)17)14-6-15(23)20(21(24)28)16(7-14)25-13-4-5-29-11-13/h6-7,10,13,25H,4-5,8-9,11H2,1-3H3,(H2,24,28)/t13-/m0/s1
InChIKey	InChI	1.03	GAGDTKJJVCLACJ-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cn(c2CC(C)(C)CC(=O)c12)c3cc(F)c(C(N)=O)c(N[C@H]4CCOC4)c3
SMILES	CACTVS	3.385	Cc1cn(c2CC(C)(C)CC(=O)c12)c3cc(F)c(C(N)=O)c(N[CH]4CCOC4)c3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1cn(c2c1C(=O)CC(C2)(C)C)c3cc(c(c(c3)F)C(=O)N)N[C@H]4CCOC4
SMILES	OpenEye OEToolkits	1.7.6	Cc1cn(c2c1C(=O)CC(C2)(C)C)c3cc(c(c(c3)F)C(=O)N)NC4CCOC4

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