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Summary Geometry Related PDB entries

MWX

Summary

Name:	Fradafiban
Synonyms:	[(3S,5S)-5-{[(4'-carbamimidoyl[1,1'-biphenyl]-4-yl)oxy]methyl}-2-oxopyrrolidin-3-yl]acetic acid
Formula:	C20 H21 N3 O4
Formal charge:	0
Formula weight:	367.398 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(3S,5S)-5-{[(4'-carbamimidoyl[1,1'-biphenyl]-4-yl)oxy]methyl}-2-oxopyrrolidin-3-yl]acetic acid
OpenEye OEToolkits	2.0.7	2-[(3~{S},5~{S})-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxidanylidene-pyrrolidin-3-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N=C(N)c1ccc(cc1)c1ccc(cc1)OCC1CC(CC(=O)O)C(=O)N1
InChI	InChI	1.03	InChI=1S/C20H21N3O4/c21-19(22)14-3-1-12(2-4-14)13-5-7-17(8-6-13)27-11-16-9-15(10-18(24)25)20(26)23-16/h1-8,15-16H,9-11H2,(H3,21,22)(H,23,26)(H,24,25)/t15-,16-/m0/s1
InChIKey	InChI	1.03	IKZACQMAVUIGPY-HOTGVXAUSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=N)c1ccc(cc1)c2ccc(OC[C@@H]3C[C@@H](CC(O)=O)C(=O)N3)cc2
SMILES	CACTVS	3.385	NC(=N)c1ccc(cc1)c2ccc(OC[CH]3C[CH](CC(O)=O)C(=O)N3)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[H]/N=C(\c1ccc(cc1)c2ccc(cc2)OC[C@@H]3C[C@H](C(=O)N3)CC(=O)O)/N
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2ccc(cc2)OCC3CC(C(=O)N3)CC(=O)O)C(=N)N

219140

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