Chemical Components in the PDB

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XB1 : Summary

Code

XB1

One-letter code

X

Molecule name

N-{3-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]propyl}-N'-[2-(morpholin-4-yl)ethyl]thiourea

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{3-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]propyl}-N'-[2-(morpholin-4-yl)ethyl]thiourea
OpenEye OEToolkits 2.0.7 1-[3-[[1,3-dimethyl-2,6-bis(oxidanylidene)-9~{H}-purin-8-yl]sulfanyl]propyl]-3-(2-morpholin-4-ylethyl)thiourea

Formula

C17 H27 N7 O3 S2

Formal charge

0

Molecular weight

441.571 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(CCSc2nc1C(=O)N(C(N(c1n2)C)=O)C)NC(NCCN3CCOCC3)=S
SMILES CACTVS 3.385 CN1C(=O)N(C)c2[nH]c(SCCCNC(=S)NCCN3CCOCC3)nc2C1=O
SMILES OpenEye OEToolkits 2.0.7 CN1c2c(nc([nH]2)SCCCNC(=S)NCCN3CCOCC3)C(=O)N(C1=O)C
Canonical SMILES CACTVS 3.385 CN1C(=O)N(C)c2[nH]c(SCCCNC(=S)NCCN3CCOCC3)nc2C1=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1c2c(nc([nH]2)SCCCNC(=S)NCCN3CCOCC3)C(=O)N(C1=O)C

IUPAC InChI

InChI=1S/C17H27N7O3S2/c1-22-13-12(14(25)23(2)17(22)26)20-16(21-13)29-11-3-4-18-15(28)19-5-6-24-7-9-27-10-8-24/h3-11H2,1-2H3,(H,20,21)(H2,18,19,28)

IUPAC InChI key

DFOUYIHNRZAXAX-UHFFFAOYSA-N
XB1

wwPDB Information

Atom count

56 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-12-08

Last modified at

2021-02-12

Status

Released

Obsoleted

Not Assigned