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- ChemComp-VLD: (2S)-2-({4-[({(6R)-2,4-diamino-5-[(1-{(2R,4S,5R)-4-hydroxy-5-[(ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: VLD
NameName: (2S)-2-({4-[({(6R)-2,4-diamino-5-[(1-{(2R,4S,5R)-4-hydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-5,6,7,8-tetrahydropyrido[3,2-d] ...Name: (2S)-2-({4-[({(6R)-2,4-diamino-5-[(1-{(2R,4S,5R)-4-hydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl}methyl)amino]benzoyl}amino)pentanedioic acid (non-preferred name)

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Chemical information

Composition
Formula: C30H38N9O13P / Number of atoms: 91 / Formula weight: 763.649 / Formal charge: 0
Others

7jx1

Type: non-polymer / PDB classification: HETAIN / Three letter code: VLD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7JX1
History
Create componentAug 27, 2020
Other modificationAug 31, 2020
Initial releaseApr 21, 2021
External linksUniChem / ChemSpider / PubChem / 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 12.01N4(C(=O)NC(C(CN2c3c(nc(nc3CCC2CNc1ccc(C(NC(CCC(=O)O)C(=O)O)=O)cc1)N)N)=C4)=O)C5CC(C(COP(=O)(O)O)O5)O
CACTVS 3.385Nc1nc(N)c2N(CC3=CN([CH]4C[CH](O)[CH](CO[P](O)(O)=O)O4)C(=O)NC3=O)[CH](CCc2n1)CNc5ccc(cc5)C(=O)N[CH](CCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CCc3c(c(nc(n3)N)N)N2CC4=CN(C(=O)NC4=O)C5CC(C(O5)COP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.385Nc1nc(N)c2N(CC3=CN([C@H]4C[C@H](O)[C@@H](CO[P](O)(O)=O)O4)C(=O)NC3=O)[C@H](CCc2n1)CNc5ccc(cc5)C(=O)N[C@@H](CCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC[C@H]2CCc3c(c(nc(n3)N)N)N2CC4=CN(C(=O)NC4=O)[C@H]5C[C@@H]([C@H](O5)COP(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C30H38N9O13P/c31-25-24-18(35-29(32)36-25)6-5-17(10-33-16-3-1-14(2-4-16)26(43)34-19(28(45)46)7-8-23(41)42)38(24)11-15-12-39(30(47)37-27(15)44)22-9-20(40)21(52-22)13-51-53(48,49)50/h1-4,12,17,19-22,33,40H,5-11,13H2,(H,34,43)(H,41,42)(H,45,46)(H,37,44,47)(H2,48,49,50)(H4,31,32,35,36)/t17-,19+,20+,21-,22-/m1/s1

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InChIKey

InChI 1.03OYTZJQBUPHBEFY-WHCFWRGISA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-({4-[({(6R)-2,4-diamino-5-[(1-{(2R,4S,5R)-4-hydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl}methyl)amino]benzoyl}amino)pentanedioic acid (non-preferred name)
OpenEye OEToolkits 2.0.7(2~{S})-2-[[4-[[(6~{R})-2,4-bis(azanyl)-5-[[2,4-bis(oxidanylidene)-1-[(2~{R},4~{S},5~{R})-4-oxidanyl-5-(phosphonooxymethyl)oxolan-2-yl]pyrimidin-5-yl]methyl]-7,8-dihydro-6~{H}-pyrido[3,2-d]pyrimidin-6-yl]methylamino]phenyl]carbonylamino]pentanedioic acid

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PDB entries

Showing all 1 items

PDB-7jx1:
E. coli TSase complex with a bi-substrate reaction intermediate analog

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