Chemical Components in the PDB

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4DH : Summary

Code

4DH

One-letter code

X

Molecule name

3-(1H-benzimidazol-2-yl)-N-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]-D-alanine

Systematic names

ProgramVersionName
ACDLabs 11.02 3-(1H-benzimidazol-2-yl)-N-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]-D-alanine
OpenEye OEToolkits 1.6.1 (2R)-3-(1H-benzimidazol-2-yl)-2-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]propanoic acid

Formula

C21 H19 N5 O3

Formal charge

0

Molecular weight

389.407 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C(O)C(NC(=O)c1cc(nn1C)c2ccccc2)Cc4nc3ccccc3n4
SMILES CACTVS 3.352 Cn1nc(cc1C(=O)N[CH](Cc2[nH]c3ccccc3n2)C(O)=O)c4ccccc4
SMILES OpenEye OEToolkits 1.7.0 Cn1c(cc(n1)c2ccccc2)C(=O)NC(Cc3[nH]c4ccccc4n3)C(=O)O
Canonical SMILES CACTVS 3.352 Cn1nc(cc1C(=O)N[C@H](Cc2[nH]c3ccccc3n2)C(O)=O)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.7.0 Cn1c(cc(n1)c2ccccc2)C(=O)N[C@H](Cc3[nH]c4ccccc4n3)C(=O)O

IUPAC InChI

InChI=1S/C21H19N5O3/c1-26-18(11-16(25-26)13-7-3-2-4-8-13)20(27)24-17(21(28)29)12-19-22-14-9-5-6-10-15(14)23-19/h2-11,17H,12H2,1H3,(H,22,23)(H,24,27)(H,28,29)/t17-/m1/s1

IUPAC InChI key

ZNVHZOFBOKBNIL-QGZVFWFLSA-N
4DH

wwPDB Information

Atom count

48 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-10-23

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned