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- ChemComp-VPD: 6-chloro-N-cyclopentyl-1-{5-O-[(2R)-1-hydroxy-3-methoxy-2-phospho... -

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Basic information

EntryDatabase: PDB chemical components / ID: VPD
NameName: 6-chloro-N-cyclopentyl-1-{5-O-[(2R)-1-hydroxy-3-methoxy-2-phosphonopropan-2-yl]-beta-D-ribofuranosyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Synonyms: OP-0105244

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Chemical information

Composition
Formula: C19H29ClN5O9P / Number of atoms: 64 / Formula weight: 537.888 / Formal charge: 0
Others

7jv8

ADN

Type: non-polymer / PDB classification: HETAIN / Three letter code: VPD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7JV8 / Parent comp.: ADN
History
Create componentAug 31, 2020
Initial releaseSep 23, 2020
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / ChEMBL / 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 12.01C(CO)(OCC1C(C(C(O1)n4c2c(c(nc(Cl)n2)NC3CCCC3)cn4)O)O)(COC)P(=O)(O)O
CACTVS 3.385COC[C](CO)(OC[CH]1O[CH]([CH](O)[CH]1O)n2ncc3c(NC4CCCC4)nc(Cl)nc23)[P](O)(O)=O
OpenEye OEToolkits 2.0.7COCC(CO)(OCC1C(C(C(O1)n2c3c(cn2)c(nc(n3)Cl)NC4CCCC4)O)O)P(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385COC[C@](CO)(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2ncc3c(NC4CCCC4)nc(Cl)nc23)[P](O)(O)=O
OpenEye OEToolkits 2.0.7COC[C@](CO)(OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2c3c(cn2)c(nc(n3)Cl)NC4CCCC4)O)O)P(=O)(O)O

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InChI

InChI 1.03InChI=1S/C19H29ClN5O9P/c1-32-9-19(8-26,35(29,30)31)33-7-12-13(27)14(28)17(34-12)25-16-11(6-21-25)15(23-18(20)24-16)22-10-4-2-3-5-10/h6,10,12-14,17,26-28H,2-5,7-9H2,1H3,(H,22,23,24)(H2,29,30,31)/t12-,13-,14-,17-,19-/m1/s1

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InChIKey

InChI 1.03BQCRMLSBGAKPFW-RTPDKIPNSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-chloro-N-cyclopentyl-1-{5-O-[(2R)-1-hydroxy-3-methoxy-2-phosphonopropan-2-yl]-beta-D-ribofuranosyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits 2.0.7[(2~{R})-2-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]-1-methoxy-3-oxidanyl-propan-2-yl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-7jv8:
Human CD73 (ecto 5'-nucleotidase) in complex with compound 35

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