Chemical Components in the PDB

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QUM : Summary

Code

QUM

One-letter code

X

Molecule name

QUINACRINE MUSTARD

Synonyms

N-{(1S)-4-[BIS(2-CHLOROETHYL)AMINO]-1-METHYLBUTYL}-N-(6-CHLORO-2-METHOXY-9-ACRIDINYL)AMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (4S)-N~1~,N~1~-bis(2-chloroethyl)-N~4~-[(9Z)-6-chloro-2-methoxyacridin-9(10H)-ylidene]pentane-1,4-diamine
OpenEye OEToolkits 1.5.0 (4S)-N,N-bis(2-chloroethyl)-4-[(6-chloro-2-methoxy-10H-acridin-9-ylidene)amino]pentan-1-amine

Formula

C23 H28 Cl3 N3 O

Formal charge

0

Molecular weight

468.847 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 ClCCN(CCCl)CCCC(/N=C2\c1c(ccc(OC)c1)Nc3c2ccc(Cl)c3)C
SMILES CACTVS 3.341 COc1ccc2Nc3cc(Cl)ccc3C(=N[CH](C)CCCN(CCCl)CCCl)c2c1
SMILES OpenEye OEToolkits 1.5.0 CC(CCCN(CCCl)CCCl)N=C1c2ccc(cc2Nc3c1cc(cc3)OC)Cl
Canonical SMILES CACTVS 3.341 COc1ccc2Nc3cc(Cl)ccc3C(=N[C@@H](C)CCCN(CCCl)CCCl)c2c1
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H](CCCN(CCCl)CCCl)/N=C\1/c2ccc(cc2Nc3c1cc(cc3)OC)Cl

IUPAC InChI

InChI=1S/C23H28Cl3N3O/c1-16(4-3-11-29(12-9-24)13-10-25)27-23-19-7-5-17(26)14-22(19)28-21-8-6-18(30-2)15-20(21)23/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,27,28)/t16-/m0/s1

IUPAC InChI key

UKOBAUFLOGFCMV-INIZCTEOSA-N
QUM

wwPDB Information

Atom count

58 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-04-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned