Chemical Components in the PDB

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4C5 : Summary

Code

4C5

One-letter code

X

Molecule name

(2R)-2-azanyl-3-[(4-methoxyphenyl)-diphenyl-methyl]sulfanyl-propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R})-2-azanyl-3-[(4-methoxyphenyl)-diphenyl-methyl]sulfanyl-propanoic acid

Formula

C23 H23 N O3 S

Formal charge

0

Molecular weight

393.499 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1)C(SC[CH](N)C(O)=O)(c2ccccc2)c3ccccc3
SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)C(c2ccccc2)(c3ccccc3)SCC(C(=O)O)N
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)C(SC[C@H](N)C(O)=O)(c2ccccc2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)C(c2ccccc2)(c3ccccc3)SC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C23H23NO3S/c1-27-20-14-12-19(13-15-20)23(17-8-4-2-5-9-17,18-10-6-3-7-11-18)28-16-21(24)22(25)26/h2-15,21H,16,24H2,1H3,(H,25,26)/t21-/m0/s1

IUPAC InChI key

QAINHNNAIDVCEZ-NRFANRHFSA-N
4C5

wwPDB Information

Atom count

51 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-19

Last modified at

2018-10-05

Status

Released

Obsoleted

Not Assigned