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- ChemComp-1NI: 4-[2-(2-ACETYLAMINO-3-NAPHTHALEN-1-YL-PROPIONYLAMINO)-3-METHYL-BU... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1NI
Status

LP1

Status: Obsoleted / Replaced by: LP1
NameName: 4-[2-(2-acetylamino-3-naphthalen-1-yl-propionylamino)-3-methyl-butyrylamino]-3-hydroxy-6-methyl-heptanoic acid [1-(1-carbamoyl-2-naphthalen-1-yl-ethylcarbamoyl)-propyl]-amide
Synonyms: LP-130

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Chemical information

Composition
Formula: C45H58N6O7 / Number of atoms: 116 / Formula weight: 794.978 / Formal charge: 0
Others

4fiv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1NI / Model coordinates PDB-ID: 4FIV
History
Create componentJul 8, 1999
External linksUniChem / ChemSpider / 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(N)C(NC(=O)C(NC(=O)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)C)Cc2cccc1ccccc12)C(C)C)CC(C)C)CC)Cc4c3ccccc3ccc4
CACTVS 3.341CC[CH](NC(=O)C[CH](O)[CH](CC(C)C)NC(=O)[CH](NC(=O)[CH](Cc1cccc2ccccc12)NC(C)=O)C(C)C)C(=O)N[CH](Cc3cccc4ccccc34)C(N)=O
OpenEye OEToolkits 1.5.0CCC(C(=O)NC(Cc1cccc2c1cccc2)C(=O)N)NC(=O)CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(Cc3cccc4c3cccc4)NC(=O)C)O

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SMILES CANONICAL

CACTVS 3.341CC[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc3cccc4ccccc34)C(N)=O
OpenEye OEToolkits 1.5.0CC[C@@H](C(=O)N[C@@H](Cc1cccc2c1cccc2)C(=O)N)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3cccc4c3cccc4)NC(=O)C)O

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InChI

InChI 1.02bInChI=1/C45H58N6O7/c1-7-35(43(56)50-37(42(46)55)23-31-18-12-16-29-14-8-10-20-33(29)31)48-40(54)25-39(53)36(22-26(2)3)49-45(58)41(27(4)5)51-44(57)38(47-28(6)52)24-32-19-13-17-30-15-9-11-21-34(30)32/h8-21,26-27,35-39,41,53H,7,22-25H2,1-6H3,(H2,46,55)(H,47,52)(H,48,54)(H,49,58)(H,50,56)(H,51,57)/t35-,36-,37-,38-,39-,41-/m0/s1/f/h47-51H,46H2

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InChIKey

InChI 1.02bACPDNLLISIAERE-GQSHMDMSDG

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SYSTEMATIC NAME

ACDLabs 10.04(4S,7S,10S,11S,15S,18S)-15-ethyl-11-hydroxy-7-(1-methylethyl)-10-(2-methylpropyl)-4,18-bis(naphthalen-1-ylmethyl)-2,5,8,13,16-pentaoxo-3,6,9,14,17-pentaazanonadecan-19-amide (non-preferred name)
OpenEye OEToolkits 1.5.0(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-1-yl-propanoyl]amino]-3-methyl-butanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxo-propan-2-yl]amino]-1-oxo-butan-2-yl]-3-hydroxy-6-methyl-heptanamide

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