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Summary Geometry Related PDB entries

2H7

Summary

Name:	4-fluoro-N-({1-[(2R)-4-(hydroxyamino)-1-(naphthalen-2-yl)-4-oxobutan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)benzamide
Formula:	C24 H22 F N5 O3
Formal charge:	0
Formula weight:	447.462 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-fluoro-N-({1-[(2R)-4-(hydroxyamino)-1-(naphthalen-2-yl)-4-oxobutan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)benzamide
OpenEye OEToolkits	1.7.6	4-fluoranyl-N-[[1-[(2R)-1-naphthalen-2-yl-4-(oxidanylamino)-4-oxidanylidene-butan-2-yl]-1,2,3-triazol-4-yl]methyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NO)CC(n1nnc(c1)CNC(=O)c2ccc(F)cc2)Cc4cc3ccccc3cc4
InChI	InChI	1.03	InChI=1S/C24H22FN5O3/c25-20-9-7-18(8-10-20)24(32)26-14-21-15-30(29-27-21)22(13-23(31)28-33)12-16-5-6-17-3-1-2-4-19(17)11-16/h1-11,15,22,33H,12-14H2,(H,26,32)(H,28,31)/t22-/m1/s1
InChIKey	InChI	1.03	RASCFMYPAZDCKQ-JOCHJYFZSA-N
SMILES_CANONICAL	CACTVS	3.385	ONC(=O)C[C@@H](Cc1ccc2ccccc2c1)n3cc(CNC(=O)c4ccc(F)cc4)nn3
SMILES	CACTVS	3.385	ONC(=O)C[CH](Cc1ccc2ccccc2c1)n3cc(CNC(=O)c4ccc(F)cc4)nn3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc2cc(ccc2c1)C[C@H](CC(=O)NO)n3cc(nn3)CNC(=O)c4ccc(cc4)F
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2cc(ccc2c1)CC(CC(=O)NO)n3cc(nn3)CNC(=O)c4ccc(cc4)F

218853

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