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- ChemComp-GAN: 2-[3-BENZYL-5-(1-ALANYL-AMINOETHYL)-2,3,6,7-TETRAHYDRO-1H-AZEPIN-... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: GAN
NameName: 2-[3-benzyl-5-(1-alanyl-aminoethyl)-2,3,6,7-tetrahydro-1H-azepin-1-yl]-1-oxopropyl-valinyl-valine-methylester

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Chemical information

Composition
Formula: C32H51N5O5 / Number of atoms: 93 / Formula weight: 585.778 / Formal charge: 0
Others

1hbv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GAN / Model coordinates PDB-ID: 1HBV
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
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(OC)C(NC(=O)C(NC(=O)C(N1CCC(=CC(C1)Cc2ccccc2)C(NC(=O)C(N)C)C)C)C(C)C)C(C)C
CACTVS 3.341COC(=O)[CH](NC(=O)[CH](NC(=O)[CH](C)N1CCC(=C[CH](C1)Cc2ccccc2)[CH](C)NC(=O)[CH](C)N)C(C)C)C(C)C
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)NC(C(C)C)C(=O)OC)NC(=O)C(C)N1CCC(=CC(C1)Cc2ccccc2)C(C)NC(=O)C(C)N

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SMILES CANONICAL

CACTVS 3.341COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)N1CCC(=C[C@H](C1)Cc2ccccc2)[C@H](C)NC(=O)[C@H](C)N)C(C)C)C(C)C
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)[C@H](C)[N@@]1CCC(=C[C@H](C1)Cc2ccccc2)[C@H](C)NC(=O)[C@H](C)N

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InChI

InChI 1.03InChI=1S/C32H51N5O5/c1-19(2)27(31(40)36-28(20(3)4)32(41)42-8)35-30(39)23(7)37-15-14-26(22(6)34-29(38)21(5)33)17-25(18-37)16-24-12-10-9-11-13-24/h9-13,17,19-23,25,27-28H,14-16,18,33H2,1-8H3,(H,34,38)(H,35,39)(H,36,40)/t21-,22-,23-,25+,27-,28-/m0/s1

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InChIKey

InChI 1.03AAROLUGLGDXGEZ-CFILSVQKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04methyl N-[(2S)-2-{(3R)-5-[(1S)-1-(L-alanylamino)ethyl]-3-benzyl-2,3,6,7-tetrahydro-1H-azepin-1-yl}propanoyl]-L-valyl-L-valinate
OpenEye OEToolkits 1.5.0methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(1R,3R)-5-[(1S)-1-[[(2S)-2-aminopropanoyl]amino]ethyl]-3-(phenylmethyl)-2,3,6,7-tetrahydroazepin-1-yl]propanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoate

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PDB entries

Showing all 1 items

PDB-1hbv:
A CHECK ON RATIONAL DRUG DESIGN. CRYSTAL STRUCTURE OF A COMPLEX OF HIV-1 PROTEASE WITH A NOVEL GAMMA-TURN MIMETIC

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