Chemical Components in the PDB

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VHC : Summary

Code

VHC

One-letter code

X

Molecule name

4-amino-20,22-dimethyl-13-oxa-7-thia-3,5,17-triazatetracyclo[17.3.1.1~2,6~.1~8,12~]pentacosa-1(23),2(25),3,5,8(24),9,11,19,21-nonaen-18-one

Systematic names

ProgramVersionName
ACDLabs 12.01 4-amino-20,22-dimethyl-13-oxa-7-thia-3,5,17-triazatetracyclo[17.3.1.1~2,6~.1~8,12~]pentacosa-1(23),2(25),3,5,8(24),9,11,19,21-nonaen-18-one

Formula

C22 H22 N4 O2 S

Formal charge

0

Molecular weight

406.501 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2NCCCOc4cccc(Sc3nc(nc(c1c(cc(c2c1)C)C)c3)N)c4
SMILES CACTVS 3.370 Cc1cc(C)c2cc1C(=O)NCCCOc3cccc(Sc4cc2nc(N)n4)c3
SMILES OpenEye OEToolkits 1.7.2 Cc1cc(c2cc1-c3cc(nc(n3)N)Sc4cccc(c4)OCCCNC2=O)C
Canonical SMILES CACTVS 3.370 Cc1cc(C)c2cc1C(=O)NCCCOc3cccc(Sc4cc2nc(N)n4)c3
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1cc(c2cc1-c3cc(nc(n3)N)Sc4cccc(c4)OCCCNC2=O)C

IUPAC InChI

InChI=1S/C22H22N4O2S/c1-13-9-14(2)18-11-17(13)19-12-20(26-22(23)25-19)29-16-6-3-5-15(10-16)28-8-4-7-24-21(18)27/h3,5-6,9-12H,4,7-8H2,1-2H3,(H,24,27)(H2,23,25,26)

IUPAC InChI key

HDKDXSZAJVZYLD-UHFFFAOYSA-N
VHC

wwPDB Information

Atom count

51 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-09-07

Last modified at

2012-07-13

Status

Released

Obsoleted

Not Assigned