WBV

(2S)-tert-butoxy{4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}acetic acid

Created:	2020-10-12
Last modified:	2023-01-25

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4 entries where WBV is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	66
Chiral Atom Count	1
Bond Count	69
Aromatic Bond Count	21

2D diagram of WBV

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Chemical Component Summary
Name	(2S)-tert-butoxy{4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}acetic acid
Synonyms	Pirmitegravir
Systematic Name (OpenEye OEToolkits)	(2~{S})-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
Formula	C₂₇ H₃₁ Cl N₄ O₃
Molecular Weight	495.013
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc3nc4n(Cc1cnn(C)c1)c(C)c(C)c4c(c2ccc(cc2)Cl)c3C(C(O)=O)OC(C)(C)C
SMILES	CACTVS	3.385	Cn1cc(Cn2c(C)c(C)c3c2nc(C)c([CH](OC(C)(C)C)C(O)=O)c3c4ccc(Cl)cc4)cn1
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(n(c2c1c(c(c(n2)C)C(C(=O)O)OC(C)(C)C)c3ccc(cc3)Cl)Cc4cnn(c4)C)C
Canonical SMILES	CACTVS	3.385	Cn1cc(Cn2c(C)c(C)c3c2nc(C)c([C@H](OC(C)(C)C)C(O)=O)c3c4ccc(Cl)cc4)cn1
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1c(n(c2c1c(c(c(n2)C)[C@@H](C(=O)O)OC(C)(C)C)c3ccc(cc3)Cl)Cc4cnn(c4)C)C
InChI	InChI	1.03	InChI=1S/C27H31ClN4O3/c1-15-17(3)32(14-18-12-29-31(7)13-18)25-21(15)23(19-8-10-20(28)11-9-19)22(16(2)30-25)24(26(33)34)35-27(4,5)6/h8-13,24H,14H2,1-7H3,(H,33,34)/t24-/m0/s1
InChIKey	InChI	1.03	GNRDGAWRAIJOSU-DEOSSOPVSA-N

Drug Info: DrugBank

DrugBank ID	DB18974
Name	Pirmitegravir
Groups	investigational
Description	Pirmitegravir is under investigation in clinical trial NCT05869643 (A Clinical Trial of STP0404 in Treatment-naïve Adults With HIV-1 Infection).
Synonyms	Pirmitegravir (αS)-4-(4-Chlorophenyl)-α-(1,1-dimethylethoxy)-2,3,6-trimethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-5-acetic acid 1H-Pyrrolo[2,3-b]pyridine-5-acetic acid, 4-(4-chlorophenyl)-α-(1,1-dimethylethoxy)-2,3,6-trimethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-, (αS)-
CAS number	2245231-10-9

Related Resource References

Resource Name	Reference
PubChem	142435949

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.