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- ChemComp-GRD: benzyl (S)-1-((2S,3S)-1-(3-(6-amino-9H-purin-9-yl)propylamino)-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: GRD
NameName: benzyl (S)-1-((2S,3S)-1-(3-(6-amino-9H-purin-9-yl)propylamino)-2-hydroxy-1-oxopentan-3-ylamino)-4-methyl-1-oxopentan-2-ylcarbamate

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Chemical information

Composition
Formula: C27H38N8O5 / Number of atoms: 78 / Formula weight: 554.641 / Formal charge: 0
Others

2r9c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GRD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2R9C
History
Create componentDec 8, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04O=C(OCc1ccccc1)NC(C(=O)NC(CC)C(O)C(=O)NCCCn2c3ncnc(c3nc2)N)CC(C)C
CACTVS 3.341CC[CH](NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1)[CH](O)C(=O)NCCCn2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CCC(C(C(=O)NCCCn1cnc2c1ncnc2N)O)NC(=O)C(CC(C)C)NC(=O)OCc3ccccc3

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SMILES CANONICAL

CACTVS 3.341CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@H](O)C(=O)NCCCn2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CC[C@@H]([C@@H](C(=O)NCCCn1cnc2c1ncnc2N)O)NC(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3

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InChI

InChI 1.03InChI=1S/C27H38N8O5/c1-4-19(22(36)26(38)29-11-8-12-35-16-32-21-23(28)30-15-31-24(21)35)33-25(37)20(13-17(2)3)34-27(39)40-14-18-9-6-5-7-10-18/h5-7,9-10,15-17,19-20,22,36H,4,8,11-14H2,1-3H3,(H,29,38)(H,33,37)(H,34,39)(H2,28,30,31)/t19-,20-,22-/m0/s1

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InChIKey

InChI 1.03JADHYPXMRTWESB-ONTIZHBOSA-N

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SYSTEMATIC NAME

ACDLabs 10.04benzyl [(1S)-1-{[(1S,2S)-3-{[3-(6-amino-9H-purin-9-yl)propyl]amino}-1-ethyl-2-hydroxy-3-oxopropyl]carbamoyl}-3-methylbutyl]carbamate (non-preferred name)
OpenEye OEToolkits 1.5.0phenylmethyl N-[(2S)-1-[[(2S,3S)-1-[3-(6-aminopurin-9-yl)propylamino]-2-hydroxy-1-oxo-pentan-3-yl]amino]-4-methyl-1-oxo-pentan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-2r9c:
Calpain 1 proteolytic core inactivated by ZLAK-3001, an alpha-ketoamide

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