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- ChemComp-YWI: 5'-O-[(R)-(3-{[(1M)-3'-bromo[1,1'-biphenyl]-3-carbonyl]amino}prop... -

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Basic information

EntryDatabase: PDB chemical components / ID: YWI
NameName: 5'-O-[(R)-(3-{[(1M)-3'-bromo[1,1'-biphenyl]-3-carbonyl]amino}propoxy)(hydroxy)phosphoryl]-2'-deoxyguanosine

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Chemical information

Composition
Formula: C26H28BrN6O8P / Number of atoms: 70 / Formula weight: 663.414 / Formal charge: 0
Others

8gb1

Type: non-polymer / PDB classification: HETAIN / Three letter code: YWI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8GB1
History
Create componentMar 1, 2023
Initial releaseJun 7, 2023
External linksUniChem / ChemSpider / Brenda / 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 12.01Brc1cccc(c1)c1cccc(c1)C(=O)NCCCOP(=O)(O)OCC1OC(CC1O)n1cnc2c1N=C(N)NC2=O
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)OCCCNC(=O)c4cccc(c4)c5cccc(Br)c5)O3
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=O)NCCCOP(=O)(O)OCC2C(CC(O2)n3cnc4c3N=C(NC4=O)N)O)c5cccc(c5)Br

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)OCCCNC(=O)c4cccc(c4)c5cccc(Br)c5)O3
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=O)NCCCOP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)n3cnc4c3N=C(NC4=O)N)O)c5cccc(c5)Br

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InChI

InChI 1.06InChI=1S/C26H28BrN6O8P/c27-18-7-2-5-16(11-18)15-4-1-6-17(10-15)24(35)29-8-3-9-39-42(37,38)40-13-20-19(34)12-21(41-20)33-14-30-22-23(33)31-26(28)32-25(22)36/h1-2,4-7,10-11,14,19-21,34H,3,8-9,12-13H2,(H,29,35)(H,37,38)(H3,28,31,32,36)/t19-,20+,21+/m0/s1

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InChIKey

InChI 1.06YVRCNNGDRZIWPL-PWRODBHTSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-O-[(R)-(3-{[(1M)-3'-bromo[1,1'-biphenyl]-3-carbonyl]amino}propoxy)(hydroxy)phosphoryl]-2'-deoxyguanosine
OpenEye OEToolkits 2.0.7[(2~{R},3~{S},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methyl 3-[[3-(3-bromophenyl)phenyl]carbonylamino]propyl hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-8gb1:
Crystal structure of SAMHD1 dimer bound to deoxyguanosine linked inhibitor

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