Chemical Components in the PDB

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38M : Summary

Code

38M

One-letter code

X

Molecule name

3-(3-chlorophenyl)-2-({(1S)-1-[(6S)-2,8-diazaspiro[5.5]undec-2-ylcarbonyl]pentyl}sulfanyl)quinazolin-4(3H)-one

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(3-chlorophenyl)-2-({(1S)-1-[(6S)-2,8-diazaspiro[5.5]undec-2-ylcarbonyl]pentyl}sulfanyl)quinazolin-4(3H)-one
OpenEye OEToolkits 1.5.0 3-(3-chlorophenyl)-2-[(2S)-1-[(6S)-4,8-diazaspiro[5.5]undecan-4-yl]-1-oxo-hexan-2-yl]sulfanyl-quinazolin-4-one

Formula

C29 H35 Cl N4 O2 S

Formal charge

0

Molecular weight

539.132 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1cccc(c1)N4C(=O)c5ccccc5N=C4SC(C(=O)N2CCCC3(C2)CNCCC3)CCCC
SMILES CACTVS 3.341 CCCC[CH](SC1=Nc2ccccc2C(=O)N1c3cccc(Cl)c3)C(=O)N4CCC[C]5(CCCNC5)C4
SMILES OpenEye OEToolkits 1.5.0 CCCCC(C(=O)N1CCCC2(C1)CCCNC2)SC3=Nc4ccccc4C(=O)N3c5cccc(c5)Cl
Canonical SMILES CACTVS 3.341 CCCC[C@H](SC1=Nc2ccccc2C(=O)N1c3cccc(Cl)c3)C(=O)N4CCC[C@]5(CCCNC5)C4
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCC[C@@H](C(=O)N1CCC[C@@]2(C1)CCCNC2)SC3=Nc4ccccc4C(=O)N3c5cccc(c5)Cl

IUPAC InChI

InChI=1S/C29H35ClN4O2S/c1-2-3-13-25(27(36)33-17-8-15-29(20-33)14-7-16-31-19-29)37-28-32-24-12-5-4-11-23(24)26(35)34(28)22-10-6-9-21(30)18-22/h4-6,9-12,18,25,31H,2-3,7-8,13-17,19-20H2,1H3/t25-,29-/m0/s1

IUPAC InChI key

GMBUMIBZLYNLLU-SVEHJYQDSA-N
38M

wwPDB Information

Atom count

72 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-11-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned