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Summary Geometry Related PDB entries

VQJ

Summary

Name:	3,4-difluoro-N-({1-[(2R)-4-(hydroxyamino)-4-oxo-1-(quinolin-7-yl)butan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)benzamide
Formula:	C23 H20 F2 N6 O3
Formal charge:	0
Formula weight:	466.44 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3,4-difluoro-N-({1-[(2R)-4-(hydroxyamino)-4-oxo-1-(quinolin-7-yl)butan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)benzamide
OpenEye OEToolkits	2.0.7	3,4-bis(fluoranyl)-~{N}-[[1-[(2~{R})-4-(oxidanylamino)-4-oxidanylidene-1-quinolin-7-yl-butan-2-yl]-1,2,3-triazol-4-yl]methyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4c3ccc(CC(CC(=O)NO)n2cc(CNC(=O)c1ccc(c(c1)F)F)nn2)cc3ncc4
InChI	InChI	1.03	InChI=1S/C23H20F2N6O3/c24-19-6-5-16(10-20(19)25)23(33)27-12-17-13-31(30-28-17)18(11-22(32)29-34)8-14-3-4-15-2-1-7-26-21(15)9-14/h1-7,9-10,13,18,34H,8,11-12H2,(H,27,33)(H,29,32)/t18-/m1/s1
InChIKey	InChI	1.03	NEONSMDVMOADLB-GOSISDBHSA-N
SMILES_CANONICAL	CACTVS	3.385	ONC(=O)C[C@@H](Cc1ccc2cccnc2c1)n3cc(CNC(=O)c4ccc(F)c(F)c4)nn3
SMILES	CACTVS	3.385	ONC(=O)C[CH](Cc1ccc2cccnc2c1)n3cc(CNC(=O)c4ccc(F)c(F)c4)nn3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2ccc(cc2nc1)C[C@H](CC(=O)NO)n3cc(nn3)CNC(=O)c4ccc(c(c4)F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc2ccc(cc2nc1)CC(CC(=O)NO)n3cc(nn3)CNC(=O)c4ccc(c(c4)F)F

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건을2024-07-10부터공개중

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