Chemical Components in the PDB

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WVA : Summary

Code

WVA

One-letter code

X

Molecule name

1'-{[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-yl]methyl}-6'-fluorospiro[cyclopropane-1,3'-indol]-2'(1'H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1'-{[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-yl]methyl}-6'-fluorospiro[cyclopropane-1,3'-indol]-2'(1'H)-one
OpenEye OEToolkits 2.0.7 1'-[[5-(aminomethyl)-1-[4,4,4-tris(fluoranyl)butyl]benzimidazol-2-yl]methyl]-6'-fluoranyl-spiro[cyclopropane-1,3'-indole]-2'-one

Formula

C23 H22 F4 N4 O

Formal charge

0

Molecular weight

446.441 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(n2c(nc1cc(CN)ccc12)CN5C(C3(CC3)c4ccc(F)cc45)=O)CCC(F)(F)F
SMILES CACTVS 3.385 NCc1ccc2n(CCCC(F)(F)F)c(CN3C(=O)C4(CC4)c5ccc(F)cc35)nc2c1
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1CN)nc(n2CCCC(F)(F)F)CN3c4cc(ccc4C5(C3=O)CC5)F
Canonical SMILES CACTVS 3.385 NCc1ccc2n(CCCC(F)(F)F)c(CN3C(=O)C4(CC4)c5ccc(F)cc35)nc2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1CN)nc(n2CCCC(F)(F)F)CN3c4cc(ccc4C5(C3=O)CC5)F

IUPAC InChI

InChI=1S/C23H22F4N4O/c24-15-3-4-16-19(11-15)31(21(32)22(16)7-8-22)13-20-29-17-10-14(12-28)2-5-18(17)30(20)9-1-6-23(25,26)27/h2-5,10-11H,1,6-9,12-13,28H2

IUPAC InChI key

JOPCJJSYRPUEDS-UHFFFAOYSA-N
WVA

wwPDB Information

Atom count

54 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-17

Last modified at

2021-11-08

Status

Released

Obsoleted

Not Assigned