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CP3 : Summary

Code

CP3

One-letter code

X

Molecule name

COPROPORPHYRINOGEN III

Systematic names

ProgramVersionName
ACDLabs 12.01 3,3',3'',3'''-(3,8,13,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrayl)tetrapropanoic acid
OpenEye OEToolkits 1.7.6 3-[8,12,17-tris(3-hydroxy-3-oxopropyl)-3,7,13,18-tetramethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid

Formula

C36 H44 N4 O8

Formal charge

0

Molecular weight

660.757 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCc1c(c5nc1Cc2c(c(c(n2)Cc3nc(c(c3CCC(=O)O)C)Cc4nc(c(c4C)CCC(=O)O)C5)CCC(=O)O)C)C
SMILES CACTVS 3.370 Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC(O)=O)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C
SMILES OpenEye OEToolkits 1.7.6 Cc1c2[nH]c(c1CCC(=O)O)Cc3c(c(c([nH]3)Cc4c(c(c([nH]4)Cc5c(c(c([nH]5)C2)C)CCC(=O)O)CCC(=O)O)C)CCC(=O)O)C
Canonical SMILES CACTVS 3.370 Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC(O)=O)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c2[nH]c(c1CCC(=O)O)Cc3c(c(c([nH]3)Cc4c(c(c([nH]4)Cc5c(c(c([nH]5)C2)C)CCC(=O)O)CCC(=O)O)C)CCC(=O)O)C

IUPAC InChI

InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)

IUPAC InChI key

NIUVHXTXUXOFEB-UHFFFAOYSA-N
CP3

wwPDB Information

Atom count

92 (48 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-10-29

Last modified at

2014-03-04

Status

Released

Obsoleted

Not Assigned