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- ChemComp-1IH: (S)-2-((2-(6-amino-9H-purin-9-yl)ethyl)amino)-3-phosphonopropanoi... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 1IH
NameName: (S)-2-((2-(6-amino-9H-purin-9-yl)ethyl)amino)-3-phosphonopropanoic acid

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Chemical information

Composition
Formula: C10H15N6O5P / Number of atoms: 37 / Formula weight: 330.237 / Formal charge: 0
Others

7otn

Type: non-polymer / PDB classification: HETAIN / Three letter code: 1IH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OTN
History
Create componentJun 10, 2021
Initial releaseDec 8, 2021
External linksUniChem / ChemSpider / ChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Nc1ncnc2n(CCN[CH](C[P](O)(O)=O)C(O)=O)cnc12
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)CCNC(CP(=O)(O)O)C(=O)O)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(CCN[C@H](C[P](O)(O)=O)C(O)=O)cnc12
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)CCN[C@H](CP(=O)(O)O)C(=O)O)N

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InChI

InChI 1.03InChI=1S/C10H15N6O5P/c11-8-7-9(14-4-13-8)16(5-15-7)2-1-12-6(10(17)18)3-22(19,20)21/h4-6,12H,1-3H2,(H,17,18)(H2,11,13,14)(H2,19,20,21)/t6-/m1/s1

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InChIKey

InChI 1.03RZABPFHILMTNTM-ZCFIWIBFSA-N

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PDB entries

Showing all 1 items

PDB-7otn:
HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND INHIBITOR RMC-247

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