Chemical Components in the PDB

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VHG : Summary

Code

VHG

One-letter code

X

Molecule name

3-[2-[[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-5-[[(3~{S})-4-ethyl-3-methyl-2-oxidanylidene-1,3-dihydropyrrol-5-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-[2-[[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-5-[[(3~{S})-4-ethyl-3-methyl-2-oxidanylidene-1,3-dihydropyrrol-5-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid

Formula

C33 H40 N4 O6

Formal charge

0

Molecular weight

588.694 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC1=C(Cc2[nH]c(Cc3[nH]c(CC4=NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C)NC(=O)[CH]1C
SMILES OpenEye OEToolkits 2.0.7 CCC1=C(NC(=O)C1C)Cc2c(c(c([nH]2)Cc3c(c(c([nH]3)CC4=NC(=O)C(=C4C)C=C)C)CCC(=O)O)CCC(=O)O)C
Canonical SMILES CACTVS 3.385 CCC1=C(Cc2[nH]c(Cc3[nH]c(CC4=NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C)NC(=O)[C@H]1C
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC1=C(NC(=O)[C@H]1C)Cc2c(c(c([nH]2)Cc3c(c(c([nH]3)CC4=NC(=O)C(=C4C)C=C)C)CCC(=O)O)CCC(=O)O)C

IUPAC InChI

InChI=1S/C33H40N4O6/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/h8,19,34-35H,2,7,9-15H2,1,3-6H3,(H,37,42)(H,38,39)(H,40,41)/t19-/m0/s1

IUPAC InChI key

HLNBFSQHDRNIJH-IBGZPJMESA-N
VHG

wwPDB Information

Atom count

83 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-08-12

Last modified at

2021-10-01

Status

Released

Obsoleted

Not Assigned