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Summary Geometry Related PDB entries

77S

Summary

Name:	N-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
Formula:	C24 H21 F N4 O3
Formal charge:	0
Formula weight:	432.447 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[2-(3-benzyl-1H-1,2,4-triazol-5-yl)ethyl]-4'-fluoro-4,5-dihydroxy[1,1'-biphenyl]-3-carboxamide
OpenEye OEToolkits	1.7.6	5-(4-fluorophenyl)-2,3-bis(oxidanyl)-N-[2-[3-(phenylmethyl)-1H-1,2,4-triazol-5-yl]ethyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2c(c1ccc(F)cc1)cc(c(c2C(=O)NCCc3nnc(n3)Cc4ccccc4)O)O
InChI	InChI	1.03	InChI=1S/C24H21FN4O3/c25-18-8-6-16(7-9-18)17-13-19(23(31)20(30)14-17)24(32)26-11-10-21-27-22(29-28-21)12-15-4-2-1-3-5-15/h1-9,13-14,30-31H,10-12H2,(H,26,32)(H,27,28,29)
InChIKey	InChI	1.03	XLPJSCUSQUKSJT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1cc(cc(c1O)C(=O)NCCc2[nH]nc(Cc3ccccc3)n2)c4ccc(F)cc4
SMILES	CACTVS	3.385	Oc1cc(cc(c1O)C(=O)NCCc2[nH]nc(Cc3ccccc3)n2)c4ccc(F)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(cc1)Cc2nc([nH]n2)CCNC(=O)c3cc(cc(c3O)O)c4ccc(cc4)F
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)Cc2nc([nH]n2)CCNC(=O)c3cc(cc(c3O)O)c4ccc(cc4)F

224931

數據於2024-09-11公開中

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