Chemical Components in the PDB

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CP0 : Summary

Code

CP0

One-letter code

X

Molecule name

(4S)-4,11-DIETHYL-4-HYDROXY-3,14-DIOXO-3,4,12,14-TETRAHYDRO-1H-PYRANO[3',4':6,7]INDOLIZINO[1,2-B]QUINOLIN-9-YL 1,4'-BIPIPERIDINE-1'-CARBOXYLATE

Synonyms

IRINOTECAN
CPT-11

Systematic names

ProgramVersionName
ACDLabs 10.04 (4S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl 1,4'-bipiperidine-1'-carboxylate

Formula

C33 H38 N4 O6

Formal charge

0

Molecular weight

586.678 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C7OCC=6C(=O)N2C(c1nc5c(c(c1C2)CC)cc(OC(=O)N4CCC(N3CCCCC3)CC4)cc5)=CC=6C7(O)CC
SMILES CACTVS 3.341 CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(OC(=O)N6CCC(CC6)N7CCCCC7)cc15)[C](O)(CC)C(=O)OC4
SMILES OpenEye OEToolkits 1.5.0 CCc1c2cc(ccc2nc3c1CN4C3=CC5=C(C4=O)COC(=O)C5(CC)O)OC(=O)N6CCC(CC6)N7CCCCC7
Canonical SMILES CACTVS 3.341 CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(OC(=O)N6CCC(CC6)N7CCCCC7)cc15)[C@@](O)(CC)C(=O)OC4
Canonical SMILES OpenEye OEToolkits 1.5.0 CCc1c2cc(ccc2nc3c1CN4C3=CC5=C(C4=O)COC(=O)[C@@]5(CC)O)OC(=O)N6CCC(CC6)N7CCCCC7

IUPAC InChI

InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1

IUPAC InChI key

UWKQSNNFCGGAFS-XIFFEERXSA-N
CP0

wwPDB Information

Atom count

81 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2004-08-02

Last modified at

2020-05-27

Status

Released

Obsoleted

Not Assigned