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- ChemComp-C35: N~2~-{[1-(4-CHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOL-3-YL]CARBONYL... -

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Basic information

EntryDatabase: PDB chemical components / ID: C35
NameName: N~2~-{[1-(4-chlorophenyl)-5-methyl-1H-1,2,4-triazol-3-yl]carbonyl}-N~5~-(diaminomethylidene)-L-ornithyl-L-leucyl-L-isoleucyl-4-fluoro-L-phenylalaninamide

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Chemical information

Composition
Formula: C37H51ClFN11O5 / Number of atoms: 106 / Formula weight: 784.323 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: C35 / Ideal coordinates details: Corina V3.40
History
Create componentMay 31, 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 10.04Fc1ccc(cc1)CC(C(=O)N)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)c2nc(n(n2)c3ccc(Cl)cc3)C)CCC/N=C(\N)N)CC(C)C)C(C)CC
CACTVS 3.341CC[CH](C)[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CCCN=C(N)N)NC(=O)c1nn(c(C)n1)c2ccc(Cl)cc2)C(=O)N[CH](Cc3ccc(F)cc3)C(N)=O
OpenEye OEToolkits 1.5.0CCC(C)C(C(=O)NC(Cc1ccc(cc1)F)C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)c2nc(n(n2)c3ccc(cc3)Cl)C

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SMILES CANONICAL

CACTVS 3.341CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1nn(c(C)n1)c2ccc(Cl)cc2)C(=O)N[C@@H](Cc3ccc(F)cc3)C(N)=O
OpenEye OEToolkits 1.5.0CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)F)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c2nc(n(n2)c3ccc(cc3)Cl)C

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InChI

InChI 1.03InChI=1S/C37H51ClFN11O5/c1-6-21(4)30(35(54)46-28(31(40)51)19-23-9-13-25(39)14-10-23)48-34(53)29(18-20(2)3)47-33(52)27(8-7-17-43-37(41)42)45-36(55)32-44-22(5)50(49-32)26-15-11-24(38)12-16-26/h9-16,20-21,27-30H,6-8,17-19H2,1-5H3,(H2,40,51)(H,45,55)(H,46,54)(H,47,52)(H,48,53)(H4,41,42,43)/t21-,27-,28-,29-,30-/m0/s1

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InChIKey

InChI 1.03KPJZLROHGAJEAN-WRTIUAHLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N~2~-{[1-(4-chlorophenyl)-5-methyl-1H-1,2,4-triazol-3-yl]carbonyl}-N~5~-(diaminomethylidene)-L-ornithyl-L-leucyl-L-isoleucyl-4-fluoro-L-phenylalaninamide
OpenEye OEToolkits 1.5.0N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxo-propan-2-yl]amino]-3-methyl-1-oxo-pentan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxo-pentan-2-yl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide

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PDB-2v22:
REPLACE: A strategy for Iterative Design of Cyclin Binding Groove Inhibitors

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