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- ChemComp-3EM: N~2~-({[7-(diethylamino)-2-oxo-2H-chromen-4-yl]methoxy}carbonyl)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3EM
NameName: N~2~-({[7-(diethylamino)-2-oxo-2H-chromen-4-yl]methoxy}carbonyl)-N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-L-valinamide

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Chemical information

Composition
Formula: C43H51N5O8S / Number of atoms: 108 / Formula weight: 797.959 / Formal charge: 0
Others

4u7q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3EM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4U7Q
History
Create componentAug 1, 2014
Modify descriptorSep 5, 2014
Initial releaseMar 25, 2015
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 12.01O=C(OCc1scnc1)NC(Cc2ccccc2)C(O)CC(NC(=O)C(NC(=O)OCC=3c4ccc(N(CC)CC)cc4OC(=O)C=3)C(C)C)Cc5ccccc5
CACTVS 3.385CCN(CC)c1ccc2C(=CC(=O)Oc2c1)COC(=O)N[CH](C(C)C)C(=O)N[CH](C[CH](O)[CH](Cc3ccccc3)NC(=O)OCc4scnc4)Cc5ccccc5
OpenEye OEToolkits 1.9.2CCN(CC)c1ccc2c(c1)OC(=O)C=C2COC(=O)NC(C(C)C)C(=O)NC(Cc3ccccc3)CC(C(Cc4ccccc4)NC(=O)OCc5cncs5)O

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SMILES CANONICAL

CACTVS 3.385CCN(CC)c1ccc2C(=CC(=O)Oc2c1)COC(=O)N[C@@H](C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc3ccccc3)NC(=O)OCc4scnc4)Cc5ccccc5
OpenEye OEToolkits 1.9.2CCN(CC)c1ccc2c(c1)OC(=O)C=C2COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc3ccccc3)C[C@@H]([C@H](Cc4ccccc4)NC(=O)OCc5cncs5)O

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InChI

InChI 1.03InChI=1S/C43H51N5O8S/c1-5-48(6-2)33-17-18-35-31(21-39(50)56-38(35)23-33)25-54-43(53)47-40(28(3)4)41(51)45-32(19-29-13-9-7-10-14-29)22-37(49)36(20-30-15-11-8-12-16-30)46-42(52)55-26-34-24-44-27-57-34/h7-18,21,23-24,27-28,32,36-37,40,49H,5-6,19-20,22,25-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)/t32-,36-,37-,40-/m0/s1

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InChIKey

InChI 1.03HWKZGVMRBIGKNW-FUVWEXRVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~2~-({[7-(diethylamino)-2-oxo-2H-chromen-4-yl]methoxy}carbonyl)-N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-L-valinamide
OpenEye OEToolkits 1.9.21,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[7-(diethylamino)-2-oxidanylidene-chromen-4-yl]methoxycarbonylamino]-3-methyl-butanoyl]amino]-3-oxidanyl-1,6-diphenyl-hexan-2-yl]carbamate

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PDB entries

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PDB-4u7q:
Structure of wild-type HIV protease in complex with photosensitive inhibitor PDI-6

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