ChemComp-YCK: N-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-b...

Basic information

• Entry: Database: PDB chemical components / ID: YCK
• Name: Name: N-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]-L-leucinamide

Chemical information

Composition

Formula: C₁₇H₃₅N₄O₈P / Number of atoms: 65 / Formula weight: 454.456 / Formal charge: 0

Others

8fx6

Type: non-polymer / PDB classification: HETAIN / Three letter code: YCK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8FX6

History

Create component	Jan 24, 2023
Modify leaving atom flag	Jan 24, 2023
Initial release	Jun 21, 2023

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Details

SMILES

• ACDLabs 12.01: O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)C(N)CC(C)C
• CACTVS 3.385: CC(C)C[CH](N)C(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
• OpenEye OEToolkits 2.0.7: CC(C)CC(C(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)N

SMILES CANONICAL

• CACTVS 3.385: CC(C)C[C@H](N)C(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
• OpenEye OEToolkits 2.0.7: CC(C)C[C@@H](C(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O)N

InChI

• InChI 1.06: InChI=1S/C17H35N4O8P/c1-11(2)9-12(18)15(24)21-8-7-19-13(22)5-6-20-16(25)14(23)17(3,4)10-29-30(26,27)28/h11-12,14,23H,5-10,18H2,1-4H3,(H,19,22)(H,20,25)(H,21,24)(H2,26,27,28)/t12-,14-/m0/s1

InChIKey

• InChI 1.06: OHVFVHYHCFDMRA-JSGCOSHPSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]-L-leucinamide
• OpenEye OEToolkits 2.0.7: [(3~{R})-4-[[3-[2-[[(2~{S})-2-azanyl-4-methyl-pentanoyl]amino]ethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate

PDB entries

Showing all 1 items

PDB-8fx6:
Non-ribosomal PCP-C didomain (amide stabilised leucine) acceptor bound state