Chemical Components in the PDB

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39X : Summary

Code

39X

One-letter code

X

Molecule name

3-(6-fluoro-1H-benzimidazol-2-yl)-N-(naphthalen-2-ylcarbonyl)-D-alanine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(6-fluoro-1H-benzimidazol-2-yl)-N-(naphthalen-2-ylcarbonyl)-D-alanine
OpenEye OEToolkits 1.9.2 (2R)-3-(6-fluoranyl-1H-benzimidazol-2-yl)-2-(naphthalen-2-ylcarbonylamino)propanoic acid

Formula

C21 H16 F N3 O3

Formal charge

0

Molecular weight

377.368 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(NC(=O)c2cc1ccccc1cc2)Cc4nc3ccc(F)cc3n4
SMILES CACTVS 3.385 OC(=O)[CH](Cc1[nH]c2cc(F)ccc2n1)NC(=O)c3ccc4ccccc4c3
SMILES OpenEye OEToolkits 1.9.2 c1ccc2cc(ccc2c1)C(=O)NC(Cc3[nH]c4cc(ccc4n3)F)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@@H](Cc1[nH]c2cc(F)ccc2n1)NC(=O)c3ccc4ccccc4c3
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc2cc(ccc2c1)C(=O)N[C@H](Cc3[nH]c4cc(ccc4n3)F)C(=O)O

IUPAC InChI

InChI=1S/C21H16FN3O3/c22-15-7-8-16-17(10-15)24-19(23-16)11-18(21(27)28)25-20(26)14-6-5-12-3-1-2-4-13(12)9-14/h1-10,18H,11H2,(H,23,24)(H,25,26)(H,27,28)/t18-/m1/s1

IUPAC InChI key

NKMPZFCFXCJBEY-GOSISDBHSA-N
39X

wwPDB Information

Atom count

44 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-14

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned