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- ChemComp-2NH: N-ACETYL-S-[(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIENYL]-L-CYST... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2NH
NameName: N-acetyl-S-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-L-cysteinyl-D-valyl-L-isoleucyl-L-methionine

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Chemical information

Composition
Formula: C36H62N4O6S2 / Number of atoms: 110 / Formula weight: 711.031 / Formal charge: 0
Others

1o1t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2NH / Model coordinates PDB-ID: 1O1T
History
Create componentApr 25, 2003
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Nikkaji / PubChem / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCSC)C(C)CC)C(C)C)CSC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)C
CACTVS 3.341CC[CH](C)[CH](NC(=O)[CH](NC(=O)[CH](CSCC=C(C)CCC=C(C)CCC=C(C)C)NC(C)=O)C(C)C)C(=O)N[CH](CCSC)C(O)=O
OpenEye OEToolkits 1.5.0CCC(C)C(C(=O)NC(CCSC)C(=O)O)NC(=O)C(C(C)C)NC(=O)C(CSCC=C(C)CCC=C(C)CCC=C(C)C)NC(=O)C

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SMILES CANONICAL

CACTVS 3.341CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CSC\C=C(/C)CC\C=C(/C)CCC=C(C)C)NC(C)=O)C(C)C)C(=O)N[C@@H](CCSC)C(O)=O
OpenEye OEToolkits 1.5.0CC[C@H](C)[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CSC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)NC(=O)C

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InChI

InChI 1.03InChI=1S/C36H62N4O6S2/c1-11-27(8)32(35(44)38-29(36(45)46)19-20-47-10)40-34(43)31(24(4)5)39-33(42)30(37-28(9)41)22-48-21-18-26(7)17-13-16-25(6)15-12-14-23(2)3/h14,16,18,24,27,29-32H,11-13,15,17,19-22H2,1-10H3,(H,37,41)(H,38,44)(H,39,42)(H,40,43)(H,45,46)/b25-16+,26-18+/t27-,29-,30-,31-,32-/m0/s1

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InChIKey

InChI 1.03LZZSZMJTHYOSLN-UNXIWMFYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-acetyl-S-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-L-cysteinyl-L-valyl-L-isoleucyl-L-methionine
OpenEye OEToolkits 1.5.0(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoic acid

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PDB entries

Showing all 1 items

PDB-1o1t:
Structure of FPT bound to the CVIM-FPP product

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