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- ChemComp-1JY: N-(4-{[(6S)-2-(hydroxymethyl)-4-oxo-4,6,7,8-tetrahydro-1H-cyclope... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1JY
NameName: N-(4-{[(6S)-2-(hydroxymethyl)-4-oxo-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}benzoyl)-L-gamma-glutamyl-D-glutamic acid

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Chemical information

Composition
Formula: C32H33N5O10 / Number of atoms: 80 / Formula weight: 647.632 / Formal charge: 0
Others

4isk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1JY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ISK
History
Create componentFeb 22, 2013
Initial releaseDec 25, 2013
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 12.01O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)N(CC#C)C4c3c(cc2c(C(=O)N=C(N2)CO)c3)CC4)CCC(=O)O
CACTVS 3.370OCC1=NC(=O)c2cc3[CH](CCc3cc2N1)N(CC#C)c4ccc(cc4)C(=O)N[CH](CCC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6C#CCN(c1ccc(cc1)C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C2CCc3c2cc4c(c3)NC(=NC4=O)CO

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SMILES CANONICAL

CACTVS 3.370OCC1=NC(=O)c2cc3[C@H](CCc3cc2N1)N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6C#CCN(c1ccc(cc1)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)[C@H]2CCc3c2cc4c(c3)NC(=NC4=O)CO

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InChI

InChI 1.03InChI=1S/C32H33N5O10/c1-2-13-37(25-10-5-18-14-24-21(15-20(18)25)30(43)36-26(16-38)33-24)19-6-3-17(4-7-19)29(42)35-23(32(46)47)8-11-27(39)34-22(31(44)45)9-12-28(40)41/h1,3-4,6-7,14-15,22-23,25,38H,5,8-13,16H2,(H,34,39)(H,35,42)(H,40,41)(H,44,45)(H,46,47)(H,33,36,43)/t22-,23+,25+/m1/s1

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InChIKey

InChI 1.03NVHRBQOZEMFKLD-CUYJMHBOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(4-{[(6S)-2-(hydroxymethyl)-4-oxo-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}benzoyl)-L-gamma-glutamyl-D-glutamic acid
OpenEye OEToolkits 1.7.6(2R)-2-[[(4S)-4-[[4-[[(6S)-2-(hydroxymethyl)-4-oxidanylidene-1,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynyl-amino]phenyl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanedioic acid

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PDB entries

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PDB-4isk:
Crystal structure of E.coli thymidylate synthase with dUMP and the BGC 945 inhibitor

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