Chemical Components in the PDB

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YAV : Summary

Code

YAV

One-letter code

X

Molecule name

2-[2-[2-[3-[2-[2-[2-[[3-[2-[3-(2-hydroxy-2-oxoethyl)-5-methyl-1-benzofuran-2-yl]ethynyl]phenyl]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]ethynyl]-5-methyl-1-benzofuran-3-yl]ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[2-[2-[3-[2-[2-[2-[[3-[2-[3-(2-hydroxy-2-oxoethyl)-5-methyl-1-benzofuran-2-yl]ethynyl]phenyl]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]ethynyl]-5-methyl-1-benzofuran-3-yl]ethanoic acid

Formula

C46 H40 N2 O10

Formal charge

0

Molecular weight

780.817 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccc2oc(C#Cc3cccc(c3)C(=O)NCCOCCOCCNC(=O)c4cccc(c4)C#Cc5oc6ccc(C)cc6c5CC(O)=O)c(CC(O)=O)c2c1
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc2c(c1)c(c(o2)C#Cc3cccc(c3)C(=O)NCCOCCOCCNC(=O)c4cccc(c4)C#Cc5c(c6cc(ccc6o5)C)CC(=O)O)CC(=O)O
Canonical SMILES CACTVS 3.385 Cc1ccc2oc(C#Cc3cccc(c3)C(=O)NCCOCCOCCNC(=O)c4cccc(c4)C#Cc5oc6ccc(C)cc6c5CC(O)=O)c(CC(O)=O)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc2c(c1)c(c(o2)C#Cc3cccc(c3)C(=O)NCCOCCOCCNC(=O)c4cccc(c4)C#Cc5c(c6cc(ccc6o5)C)CC(=O)O)CC(=O)O

IUPAC InChI

InChI=1S/C46H40N2O10/c1-29-9-13-39-35(23-29)37(27-43(49)50)41(57-39)15-11-31-5-3-7-33(25-31)45(53)47-17-19-55-21-22-56-20-18-48-46(54)34-8-4-6-32(26-34)12-16-42-38(28-44(51)52)36-24-30(2)10-14-40(36)58-42/h3-10,13-14,23-26H,17-22,27-28H2,1-2H3,(H,47,53)(H,48,54)(H,49,50)(H,51,52)

IUPAC InChI key

CNJSVQQGSQPFLB-UHFFFAOYSA-N
YAV

wwPDB Information

Atom count

98 (58 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-02-15

Last modified at

2022-02-18

Status

Released

Obsoleted

Not Assigned