ChemComp-OK4: N-acetyl-L-alanyl-5-[5-(hydroxymethyl)-1H-imidazol-2-yl]-L-norval...

Basic information

• Entry: Database: PDB chemical components / ID: OK4
• Name: Name: N-acetyl-L-alanyl-5-[5-(hydroxymethyl)-1H-imidazol-2-yl]-L-norvalyl-L-valinamide

Chemical information

Composition

Formula: C₁₉H₃₂N₆O₅ / Number of atoms: 62 / Formula weight: 424.495 / Formal charge: 0

Others

6pgd

ACT

ALA

OJY

VAL

NH2

Type: peptide-like / PDB classification: ATOMP / Three letter code: OK4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PGD / Subcomponent: ACT, ALA, OJY, VAL, NH2

History

Create component	Jun 26, 2019
Initial release	Dec 11, 2019

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: C(=O)(C)NC(C)C(=O)NC(C(=O)NC(C(N)=O)C(C)C)CCCc1nc(CO)cn1
• CACTVS 3.385: CC(C)[CH](NC(=O)[CH](CCCc1[nH]c(CO)cn1)NC(=O)[CH](C)NC(C)=O)C(N)=O
• OpenEye OEToolkits 2.0.7: CC(C)C(C(=O)N)NC(=O)C(CCCc1[nH]c(cn1)CO)NC(=O)C(C)NC(=O)C

SMILES CANONICAL

• CACTVS 3.385: CC(C)[C@H](NC(=O)[C@H](CCCc1[nH]c(CO)cn1)NC(=O)[C@H](C)NC(C)=O)C(N)=O
• OpenEye OEToolkits 2.0.7: C[C@@H](C(=O)N[C@@H](CCCc1[nH]c(cn1)CO)C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)C

InChI

• InChI 1.03: InChI=1S/C19H32N6O5/c1-10(2)16(17(20)28)25-19(30)14(24-18(29)11(3)22-12(4)27)6-5-7-15-21-8-13(9-26)23-15/h8,10-11,14,16,26H,5-7,9H2,1-4H3,(H2,20,28)(H,21,23)(H,22,27)(H,24,29)(H,25,30)/t11-,14-,16-/m0/s1

InChIKey

• InChI 1.03: QZMKEXBPFOEOMP-PJODQICGSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-acetyl-L-alanyl-5-[5-(hydroxymethyl)-1H-imidazol-2-yl]-L-norvalyl-L-valinamide
• OpenEye OEToolkits 2.0.7: (2~{S})-2-[[(2~{S})-2-acetamidopropanoyl]amino]-~{N}-[(2~{S})-1-azanyl-3-methyl-1-oxidanylidene-butan-2-yl]-5-[5-(hydroxymethyl)-1~{H}-imidazol-2-yl]pentanamide

PDB entries

Showing all 1 items

PDB-6pgd:
WDR5delta32 bound to peptidomimetic