H25 Ligand Summary Page - RCSB PDB

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247,086Structures from the PDB archive 1,068,577Computed Structure Models (CSM)

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Data API H25

5-Chloro-thiophene-2-carboxylic acid ((3S,4S)-1-{[2-fluoro-4-(2-oxo-2H-pyridin-1-yl)-phenylcarbamoyl]-methyl}-4-hydroxy-pyrrolidin-3-yl)-amide

Created:	2008-06-26
Last modified:	2011-06-04

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1 entries where H25 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	2
Bond Count	56
Aromatic Bond Count	11

Toggle HydrogenToggle Labels

Chemical Component Summary
Name	5-Chloro-thiophene-2-carboxylic acid ((3S,4S)-1-{[2-fluoro-4-(2-oxo-2H-pyridin-1-yl)-phenylcarbamoyl]-methyl}-4-hydroxy-pyrrolidin-3-yl)-amide
Systematic Name (OpenEye OEToolkits)	5-chloro-N-[(1S,3S,4S)-1-[2-[[2-fluoro-4-(2-oxopyridin-1-yl)phenyl]amino]-2-oxo-ethyl]-4-hydroxy-pyrrolidin-3-yl]thiophene-2-carboxamide
Formula	C22 H20 Cl F N4 O4 S
Molecular Weight	490.935
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC3C(O)CN(CC(=O)Nc2ccc(N1C=CC=CC1=O)cc2F)C3)c4sc(Cl)cc4
SMILES	CACTVS	3.341	O[CH]1CN(C[CH]1NC(=O)c2sc(Cl)cc2)CC(=O)Nc3ccc(cc3F)N4C=CC=CC4=O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)CN3CC(C(C3)O)NC(=O)c4ccc(s4)Cl
Canonical SMILES	CACTVS	3.341	O[C@H]1CN(C[C@@H]1NC(=O)c2sc(Cl)cc2)CC(=O)Nc3ccc(cc3F)N4C=CC=CC4=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)C[N@]3C[C@@H]([C@H](C3)O)NC(=O)c4ccc(s4)Cl
InChI	InChI	1.03	InChI=1S/C22H20ClFN4O4S/c23-19-7-6-18(33-19)22(32)26-16-10-27(11-17(16)29)12-20(30)25-15-5-4-13(9-14(15)24)28-8-2-1-3-21(28)31/h1-9,16-17,29H,10-12H2,(H,25,30)(H,26,32)/t16-,17-/m0/s1
InChIKey	InChI	1.03	ARAVOODWJJJNBY-IRXDYDNUSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB07875
Name	5-Chloro-thiophene-2-carboxylic acid ((3S,4S)-1-{[2-fluoro-4-(2-oxo-2H-pyridin-1-yl)-phenylcarbamoyl]-methyl}-4-hydroxy-pyrrolidin-3-yl)-amide
Groups	experimental
Synonyms	5-Chloro-thiophene-2-carboxylic acid ((3S,4S)-1-{[2-fluoro-4-(2-oxo-2H-pyridin-1-yl)-phenylcarbamoyl]-methyl}-4-hydroxy-pyrrolidin-3-yl)-amide

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
Coagulation factor X	MGRPLHLVLLSASLAGLLLLGESLFIRREQANNILARVTRANSFLEEMKK...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource Name	Reference
Pharos	CHEMBL561318
PubChem	11979006
ChEMBL	CHEMBL561318

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