ChemComp-ZXX: methyl (3~{S})-1-[(2~{S})-2-[[(2~{S})-2-acetamido-3-methyl-butano...

Basic information

• Entry: Database: PDB chemical components / ID: ZXX
• Name: Name: methyl (3~{S})-1-[(2~{S})-2-[[(2~{S})-2-acetamido-3-methyl-butanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]-1,2-diazinane-3-carboxylate

Chemical information

Composition

Formula: C₂₂H₃₂N₄O₆ / Number of atoms: 64 / Formula weight: 448.513 / Formal charge: 0

Others

6x3r

ACE

VAL

MTY

UM7

Type: peptide-like / PDB classification: ATOMP / Three letter code: ZXX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6X3R / Subcomponent: ACE, VAL, MTY, UM7

History

Create component	May 22, 2020
Initial release	Jun 24, 2020
Modify descriptor	May 21, 2021

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Details

SMILES

• ACDLabs 12.01: O=C(N1CCCC(N1)C(=O)OC)C(Cc1cccc(O)c1)NC(=O)C(NC(C)=O)C(C)C
• CACTVS 3.385: COC(=O)[CH]1CCCN(N1)C(=O)[CH](Cc2cccc(O)c2)NC(=O)[CH](NC(C)=O)C(C)C
• OpenEye OEToolkits 2.0.7: CC(C)C(C(=O)NC(Cc1cccc(c1)O)C(=O)N2CCCC(N2)C(=O)OC)NC(=O)C

SMILES CANONICAL

• CACTVS 3.385: COC(=O)[C@@H]1CCCN(N1)C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@@H](NC(C)=O)C(C)C
• OpenEye OEToolkits 2.0.7: CC(C)[C@@H](C(=O)N[C@@H](Cc1cccc(c1)O)C(=O)N2CCC[C@H](N2)C(=O)OC)NC(=O)C

InChI

• InChI 1.03: InChI=1S/C22H32N4O6/c1-13(2)19(23-14(3)27)20(29)24-18(12-15-7-5-8-16(28)11-15)21(30)26-10-6-9-17(25-26)22(31)32-4/h5,7-8,11,13,17-19,25,28H,6,9-10,12H2,1-4H3,(H,23,27)(H,24,29)/t17-,18-,19-/m0/s1

InChIKey

• InChI 1.03: IUZKEOQGDGPKJY-FHWLQOOXSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: methyl (3S)-1-(N-acetyl-L-valyl-3-hydroxy-L-phenylalanyl)-1,2-diazinane-3-carboxylate
• OpenEye OEToolkits 2.0.7: methyl (3~{S})-1-[(2~{S})-2-[[(2~{S})-2-acetamido-3-methyl-butanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]-1,2-diazinane-3-carboxylate

PDB entries

Showing all 1 items

PDB-6x3r:
Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors