Chemical Components in the PDB

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8KC : Summary

Code

8KC

One-letter code

X

Molecule name

(2~{S})-2-[[(2~{S})-1-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-phenyl-butanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-2-[[(2~{S})-1-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-phenyl-butanoic acid

Formula

C27 H33 N3 O5

Formal charge

0

Molecular weight

479.568 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCC[CH](N[CH](CCc1ccccc1)C(O)=O)C(=O)N[CH](Cc2c[nH]c3ccccc23)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCCCC(C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O)NC(CCc3ccccc3)C(=O)O
Canonical SMILES CACTVS 3.385 CCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCC[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O)N[C@@H](CCc3ccccc3)C(=O)O

IUPAC InChI

InChI=1S/C27H33N3O5/c1-2-3-12-22(29-23(26(32)33)15-14-18-9-5-4-6-10-18)25(31)30-24(27(34)35)16-19-17-28-21-13-8-7-11-20(19)21/h4-11,13,17,22-24,28-29H,2-3,12,14-16H2,1H3,(H,30,31)(H,32,33)(H,34,35)/t22-,23-,24-/m0/s1

IUPAC InChI key

YWBHCYRCVYEOPE-HJOGWXRNSA-N
8KC

wwPDB Information

Atom count

68 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-10-25

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned