HWV 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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• Definition (CIF Format)
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Data API HWV

N-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

Created:	2018-07-27
Last modified:	2019-07-31

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2 entries where HWV is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	66
Chiral Atom Count	0
Bond Count	69
Aromatic Bond Count	17

Toggle HydrogenToggle Labels

Chemical Component Summary
Name	N-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
Systematic Name (OpenEye OEToolkits)	~{N}-ethyl-4-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridine-2-carboxamide
Formula	C28 H30 F N3 O4
Molecular Weight	491.554
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N2(C)C=C(c1cc(C(NCC)=O)nc1C2=O)c3cc(C(C)(O)C)ccc3Oc4c(cc(F)cc4C)C
SMILES	CACTVS	3.385	CCNC(=O)c1[nH]c2C(=O)N(C)C=C(c3cc(ccc3Oc4c(C)cc(F)cc4C)C(C)(C)O)c2c1
SMILES	OpenEye OEToolkits	2.0.6	CCNC(=O)c1cc2c([nH]1)C(=O)N(C=C2c3cc(ccc3Oc4c(cc(cc4C)F)C)C(C)(C)O)C
Canonical SMILES	CACTVS	3.385	CCNC(=O)c1[nH]c2C(=O)N(C)C=C(c3cc(ccc3Oc4c(C)cc(F)cc4C)C(C)(C)O)c2c1
Canonical SMILES	OpenEye OEToolkits	2.0.6	CCNC(=O)c1cc2c([nH]1)C(=O)N(C=C2c3cc(ccc3Oc4c(cc(cc4C)F)C)C(C)(C)O)C
InChI	InChI	1.03	InChI=1S/C28H30FN3O4/c1-7-30-26(33)22-13-20-21(14-32(6)27(34)24(20)31-22)19-12-17(28(4,5)35)8-9-23(19)36-25-15(2)10-18(29)11-16(25)3/h8-14,31,35H,7H2,1-6H3,(H,30,33)
InChIKey	InChI	1.03	OEDSFMUSNZDJFD-UHFFFAOYSA-N

Drug Info: DrugBank

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

DrugBank ID	DB19199
Name	ABBV-744
Groups	investigational
Synonyms	ABBV-744 N-ethyl-4-(2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl)-6-methyl-7-oxo-6,7-dihydro-1h-pyrrolo(2,3-c)pyridine-2-carboxamide 1H-PYRROLO(2,3-C)PYRIDINE-2-CARBOXAMIDE, N-ETHYL-4-(2-(4-FLUORO-2,6-DIMETHYLPHENOXY)-5-(1-HYDROXY-1-METHYLETHYL)PHENYL)-6,7-DIHYDRO-6-METHYL-7-OXO-
CAS number	2138861-99-9

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
Bromodomain-containing protein 3	MSTATTVAPAGIPATPGPVNPPPPEVSNPSKPGRKTNQLQYMQNVVVKTL...	unknown	inhibitor
Bromodomain-containing protein 2	MLQNVTPHNKLPGEGNAGLLGLGPEAAAPGKRIRKPSLLYEGFESPTMAS...	unknown	inhibitor
Bromodomain-containing protein 4	MSAESGPGTRLRNLPVMGDGLETSQMSTTQAQAQPQPANAASTNPPPPET...	unknown	inhibitor

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	CHEMBL4297454
PubChem	132010322
ChEMBL	CHEMBL4297454

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