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Summary Geometry Related PDB entries

76T

Summary

Name:	5-(4-fluorophenyl)-2,3-dihydroxy-N-[[3-[(1H-indazol-5-ylamino)methyl]phenyl]methyl]benzamide
Synonyms:	4'-fluoro-4,5-dihydroxy-N-[(3-{[(1H-indazol-5-yl)amino]methyl}phenyl)methyl][1,1'-biphenyl]-3-carboxamide
Formula:	C28 H23 F N4 O3
Formal charge:	0
Formula weight:	482.506 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4'-fluoro-4,5-dihydroxy-N-[(3-{[(1H-indazol-5-yl)amino]methyl}phenyl)methyl][1,1'-biphenyl]-3-carboxamide
OpenEye OEToolkits	2.0.6	5-(4-fluorophenyl)-~{N}-[[3-[(1~{H}-indazol-5-ylamino)methyl]phenyl]methyl]-2,3-bis(oxidanyl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(NCc3cc(CNc2cc1c(nnc1)cc2)ccc3)(c4c(c(O)cc(c4)c5ccc(cc5)F)O)=O
InChI	InChI	1.03	InChI=1S/C28H23FN4O3/c29-22-6-4-19(5-7-22)20-12-24(27(35)26(34)13-20)28(36)31-15-18-3-1-2-17(10-18)14-30-23-8-9-25-21(11-23)16-32-33-25/h1-13,16,30,34-35H,14-15H2,(H,31,36)(H,32,33)
InChIKey	InChI	1.03	XPYHTFSFVXFLFG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1cc(cc(c1O)C(=O)NCc2cccc(CNc3ccc4[nH]ncc4c3)c2)c5ccc(F)cc5
SMILES	CACTVS	3.385	Oc1cc(cc(c1O)C(=O)NCc2cccc(CNc3ccc4[nH]ncc4c3)c2)c5ccc(F)cc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)CNC(=O)c2cc(cc(c2O)O)c3ccc(cc3)F)CNc4ccc5c(c4)cn[nH]5
SMILES	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)CNC(=O)c2cc(cc(c2O)O)c3ccc(cc3)F)CNc4ccc5c(c4)cn[nH]5

223790

數據於2024-08-14公開中

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