Chemical Components in the PDB

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5C5 : Summary

Code

5C5

One-letter code

X

Molecule name

(2R)-2-azanyl-3-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaenyl]sulfanyl]propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R})-2-azanyl-3-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaenyl]sulfanyl]propanoic acid

Formula

C25 H25 N O3 S

Formal charge

0

Molecular weight

419.536 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1)[C]2(SC[CH](N)C(O)=O)c3ccccc3CCc4ccccc24
SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)C2(c3ccccc3CCc4c2cccc4)SCC(C(=O)O)N
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)[C@]2(SC[C@H](N)C(O)=O)c3ccccc3CCc4ccccc24
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)C2(c3ccccc3CCc4c2cccc4)SC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C25H25NO3S/c1-29-20-14-12-19(13-15-20)25(30-16-23(26)24(27)28)21-8-4-2-6-17(21)10-11-18-7-3-5-9-22(18)25/h2-9,12-15,23H,10-11,16,26H2,1H3,(H,27,28)/t23-/m0/s1

IUPAC InChI key

FFZDQAVDHIXOIW-QHCPKHFHSA-N
5C5

wwPDB Information

Atom count

55 (30 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