VP7

4-(2-amino-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-11-yl)-2-methylbut-3-yn-2-ol

Created:	2020-08-31
Last modified:	2021-05-19

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2 entries where VP7 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	0
Bond Count	48
Aromatic Bond Count	16

2D diagram of VP7

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Chemical Component Summary
Name	4-(2-amino-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-11-yl)-2-methylbut-3-yn-2-ol
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₂₀ H₂₀ N₄ O
Molecular Weight	332.399
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1cc2c(nc1N)c3c(CCC2)nc4c3cc(C#CC(C)(C)O)cc4
SMILES	CACTVS	3.385	CC(C)(O)C#Cc1ccc2[nH]c3CCCc4cnc(N)nc4c3c2c1
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C#Cc1ccc2c(c1)c-3c([nH]2)CCCc4c3nc(nc4)N)O
Canonical SMILES	CACTVS	3.385	CC(C)(O)C#Cc1ccc2[nH]c3CCCc4cnc(N)nc4c3c2c1
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C#Cc1ccc2c(c1)c-3c([nH]2)CCCc4c3nc(nc4)N)O
InChI	InChI	1.03	InChI=1S/C20H20N4O/c1-20(2,25)9-8-12-6-7-15-14(10-12)17-16(23-15)5-3-4-13-11-22-19(21)24-18(13)17/h6-7,10-11,23,25H,3-5H2,1-2H3,(H2,21,22,24)
InChIKey	InChI	1.03	DGLFSNZWRYADFC-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	58221549
ChEMBL	CHEMBL2334586

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.