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- ChemComp-7J1: (2S)-N-{(2S)-3-methoxy-1-[(naphthalen-1-ylmethyl)amino]-1-oxoprop... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7J1
NameName: (2S)-N-{(2S)-3-methoxy-1-[(naphthalen-1-ylmethyl)amino]-1-oxopropan-2-yl}-4-oxo-2-[(3-phenylpropanoyl)amino]-4-(1H-pyrrol-1-yl)butanamide (non-preferred name)

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BIRD information

TypeNon-polymer / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C32H34N4O5 / Number of atoms: 75 / Formula weight: 554.636 / Formal charge: 0
Others

5ts0

HCI

ASM

7C9

7CD

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7J1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TS0 / Subcomponent: HCI, ASM, 7C9, 7CD
History
Create componentOct 31, 2016
Modify subcomponent listNov 1, 2016
Initial releaseJan 11, 2017
External linksUniChem / ChemSpider / PubChem / 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 12.01C(CCc1ccccc1)(=O)NC(C(=O)NC(C(NCc2c3c(ccc2)cccc3)=O)COC)CC(n4cccc4)=O
CACTVS 3.385COC[CH](NC(=O)[CH](CC(=O)n1cccc1)NC(=O)CCc2ccccc2)C(=O)NCc3cccc4ccccc34
OpenEye OEToolkits 2.0.6COCC(C(=O)NCc1cccc2c1cccc2)NC(=O)C(CC(=O)n3cccc3)NC(=O)CCc4ccccc4

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SMILES CANONICAL

CACTVS 3.385COC[C@H](NC(=O)[C@H](CC(=O)n1cccc1)NC(=O)CCc2ccccc2)C(=O)NCc3cccc4ccccc34
OpenEye OEToolkits 2.0.6COC[C@@H](C(=O)NCc1cccc2c1cccc2)NC(=O)[C@H](CC(=O)n3cccc3)NC(=O)CCc4ccccc4

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InChI

InChI 1.03InChI=1S/C32H34N4O5/c1-41-22-28(31(39)33-21-25-14-9-13-24-12-5-6-15-26(24)25)35-32(40)27(20-30(38)36-18-7-8-19-36)34-29(37)17-16-23-10-3-2-4-11-23/h2-15,18-19,27-28H,16-17,20-22H2,1H3,(H,33,39)(H,34,37)(H,35,40)/t27-,28-/m0/s1

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InChIKey

InChI 1.03MQUOXGJRURBMAU-NSOVKSMOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-N-{(2S)-3-methoxy-1-[(naphthalen-1-ylmethyl)amino]-1-oxopropan-2-yl}-4-oxo-2-[(3-phenylpropanoyl)amino]-4-(1H-pyrrol-1-yl)butanamide (non-preferred name)
OpenEye OEToolkits 2.0.6(2~{S})-~{N}-[(2~{S})-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxidanylidene-propan-2-yl]-4-oxidanylidene-2-(3-phenylpropanoylamino)-4-pyrrol-1-yl-butanamide

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PDB entries

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PDB-5ts0:
Structure of Mycobacterium tuberculosis proteasome in complex with N,C-capped dipeptide PKS2208

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