Chemical Components in the PDB

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M1V : Summary

Code

M1V

One-letter code

X

Molecule name

mesobiliverdin IX(alpha)

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 3-[5-[(Z)-(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[(Z)-[5-[(Z)-(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

Formula

C33 H38 N4 O6

Formal charge

0

Molecular weight

586.678 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC1=C(C)C(NC1=O)=CC2=NC(=Cc3[nH]c(C=C4NC(=O)C(=C4CC)C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O
SMILES OpenEye OEToolkits 1.7.6 CCC1=C(C(=CC2=NC(=Cc3c(c(c([nH]3)C=C4C(=C(C(=O)N4)C)CC)C)CCC(=O)O)C(=C2C)CCC(=O)O)NC1=O)C
Canonical SMILES CACTVS 3.385 CCC1=C(C)\C(NC1=O)=C\C2=NC(=C\c3[nH]c(\C=C4/NC(=O)C(=C4CC)C)c(C)c3CCC(O)=O)/C(=C2C)CCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CCC1=C(/C(=C/C2=N/C(=C\c3c(c(c([nH]3)/C=C\4/C(=C(C(=O)N4)C)CC)C)CCC(=O)O)/C(=C2C)CCC(=O)O)/NC1=O)C

IUPAC InChI

InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h13-15,35H,7-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-

IUPAC InChI key

CXQHEXWJGZEPFP-BBROENKCSA-N
M1V

wwPDB Information

Atom count

81 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-31

Last modified at

2014-06-13

Status

Released

Obsoleted

Not Assigned