Chemical Components in the PDB

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VP7 : Summary

Code

VP7

One-letter code

X

Molecule 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 names

ProgramVersionName
ACDLabs 12.01 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

Formula

C20 H20 N4 O

Formal charge

0

Molecular weight

332.399 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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)

IUPAC InChI key

DGLFSNZWRYADFC-UHFFFAOYSA-N
VP7

wwPDB Information

Atom count

45 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-08-31

Last modified at

2021-05-14

Status

Released

Obsoleted

Not Assigned