Chemical Components in the PDB

pdbe.org/chem
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

4D7 : Summary

Code

4D7

One-letter code

X

Molecule name

3-(1H-benzimidazol-2-yl)-N-[(2-methylfuran-3-yl)carbonyl]-D-alanine

Systematic names

ProgramVersionName
ACDLabs 11.02 3-(1H-benzimidazol-2-yl)-N-[(2-methylfuran-3-yl)carbonyl]-D-alanine
OpenEye OEToolkits 1.6.1 (2R)-3-(1H-benzimidazol-2-yl)-2-[(2-methylfuran-3-yl)carbonylamino]propanoic acid

Formula

C16 H15 N3 O4

Formal charge

0

Molecular weight

313.308 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C(NC(C(=O)O)Cc2nc1ccccc1n2)c3c(occ3)C
SMILES CACTVS 3.352 Cc1occc1C(=O)N[CH](Cc2[nH]c3ccccc3n2)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 Cc1c(cco1)C(=O)NC(Cc2[nH]c3ccccc3n2)C(=O)O
Canonical SMILES CACTVS 3.352 Cc1occc1C(=O)N[C@H](Cc2[nH]c3ccccc3n2)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1c(cco1)C(=O)N[C@H](Cc2[nH]c3ccccc3n2)C(=O)O

IUPAC InChI

InChI=1S/C16H15N3O4/c1-9-10(6-7-23-9)15(20)19-13(16(21)22)8-14-17-11-4-2-3-5-12(11)18-14/h2-7,13H,8H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t13-/m1/s1

IUPAC InChI key

IBXZTXVMQARJHH-CYBMUJFWSA-N
4D7

wwPDB Information

Atom count

38 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-10-22

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned