Chemical Components in the PDB

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BC0 : Summary

Code

BC0

One-letter code

X

Molecule name

2-{[(4-chlorophenyl)methyl]sulfanyl}-7-methyl-N-(prop-2-en-1-yl)-7,8-dihydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{[(4-chlorophenyl)methyl]sulfanyl}-7-methyl-N-(prop-2-en-1-yl)-7,8-dihydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits 2.0.6 5-[(4-chlorophenyl)methylsulfanyl]-11-methyl-~{N}-prop-2-enyl-8-thia-4,6,11-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,12-pentaen-3-amine

Formula

C20 H19 Cl N4 S2

Formal charge

0

Molecular weight

414.975 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N4(C=Cc3c1c(nc(nc1NC\C=C)SCc2ccc(cc2)Cl)sc3C4)C
SMILES CACTVS 3.385 CN1Cc2sc3nc(SCc4ccc(Cl)cc4)nc(NCC=C)c3c2C=C1
SMILES OpenEye OEToolkits 2.0.6 CN1Cc2c(c3c(nc(nc3s2)SCc4ccc(cc4)Cl)NCC=C)C=C1
Canonical SMILES CACTVS 3.385 CN1Cc2sc3nc(SCc4ccc(Cl)cc4)nc(NCC=C)c3c2C=C1
Canonical SMILES OpenEye OEToolkits 2.0.6 CN1Cc2c(c3c(nc(nc3s2)SCc4ccc(cc4)Cl)NCC=C)C=C1

IUPAC InChI

InChI=1S/C20H19ClN4S2/c1-3-9-22-18-17-15-8-10-25(2)11-16(15)27-19(17)24-20(23-18)26-12-13-4-6-14(21)7-5-13/h3-8,10H,1,9,11-12H2,2H3,(H,22,23,24)

IUPAC InChI key

BXZWDXRSYVMRMU-UHFFFAOYSA-N
BC0

wwPDB Information

Atom count

46 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-31

Last modified at

2019-05-10

Status

Released

Obsoleted

Not Assigned