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- ChemComp-56O: N-[(2R)-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 56O
NameName: N-[(2R)-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}-4-(hydroxyamino)-4-oxobutanoyl]-L-alpha-glutamyl-L-alpha-glutamine

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Chemical information

Composition
Formula: C30H32ClN5O10 / Number of atoms: 78 / Formula weight: 658.056 / Formal charge: 0
Others

5d2b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 56O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5D2B
History
Create componentAug 5, 2015
Initial releaseAug 17, 2016
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 12.01c2cc(c1cc(CC(C(NC(C(NC(CCC(O)=O)C(=O)N)=O)CCC(O)=O)=O)CC(NO)=O)on1)ccc2c3cccc(c3)Cl
CACTVS 3.385NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CC(=O)NO)Cc1onc(c1)c2ccc(cc2)c3cccc(Cl)c3
OpenEye OEToolkits 1.9.2c1cc(cc(c1)Cl)c2ccc(cc2)c3cc(on3)CC(CC(=O)NO)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N

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SMILES CANONICAL

CACTVS 3.385NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](CC(=O)NO)Cc1onc(c1)c2ccc(cc2)c3cccc(Cl)c3
OpenEye OEToolkits 1.9.2c1cc(cc(c1)Cl)c2ccc(cc2)c3cc(on3)C[C@H](CC(=O)NO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N

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InChI

InChI 1.03InChI=1S/C30H32ClN5O10/c31-20-3-1-2-18(12-20)16-4-6-17(7-5-16)24-15-21(46-36-24)13-19(14-25(37)35-45)29(43)34-23(9-11-27(40)41)30(44)33-22(28(32)42)8-10-26(38)39/h1-7,12,15,19,22-23,45H,8-11,13-14H2,(H2,32,42)(H,33,44)(H,34,43)(H,35,37)(H,38,39)(H,40,41)/t19-,22+,23+/m1/s1

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InChIKey

InChI 1.03VBMQORMYXJZHKU-OIBXWCBGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2R)-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}-4-(hydroxyamino)-4-oxobutanoyl]-L-alpha-glutamyl-L-alpha-glutamine
OpenEye OEToolkits 1.9.2(4S)-5-azanyl-4-[[(2S)-2-[[(2R)-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-4-(oxidanylamino)-4-oxidanylidene-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanylidene-pentanoic acid

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PDB entries

Showing all 2 items

PDB-5d2b:
Crystal structure of a mutated catalytic domain of Human MMP12 in complex with an hydroxamate analogue of RXP470

PDB-5d3c:
Crystal structure of a double mutant catalytic domain of Human MMP12 in complex with an hydroxamate analogue of RXP470

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