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- ChemComp-P14: N-[2-(2-{[(4-{[AMINO(IMINO)METHYL]AMINO}BUTYL)AMINO]METHYL}-4-MET... -

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Basic information

EntryDatabase: PDB chemical components / ID: P14
NameName: N-[2-(2-{[(4-{[amino(imino)methyl]amino}butyl)amino]methyl}-4-methoxyphenoxy)ethyl]guanidine
Synonyms: RBT203 INHIBITOR

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Chemical information

Composition
Formula: C16H31N7O2 / Number of atoms: 56 / Formula weight: 353.463 / Formal charge: 2
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: P14 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentDec 18, 2003
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O(c1ccc(OC)cc1CNCCCCNC(=[NH2+])\N)CCNC(=[NH2+])\N
CACTVS 3.341COc1ccc(OCCNC(N)=[NH2+])c(CNCCCCNC(N)=[NH2+])c1
OpenEye OEToolkits 1.5.0COc1ccc(c(c1)CNCCCCNC(=[NH2+])N)OCCNC(=[NH2+])N

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SMILES CANONICAL

CACTVS 3.341COc1ccc(OCCNC(N)=[NH2+])c(CNCCCCNC(N)=[NH2+])c1
OpenEye OEToolkits 1.5.0COc1ccc(c(c1)CNCCCCNC(=[NH2+])N)OCCNC(=[NH2+])N

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InChI

InChI 1.03InChI=1S/C16H29N7O2/c1-24-13-4-5-14(25-9-8-23-16(19)20)12(10-13)11-21-6-2-3-7-22-15(17)18/h4-5,10,21H,2-3,6-9,11H2,1H3,(H4,17,18,22)(H4,19,20,23)/p+2

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InChIKey

InChI 1.03ZCQAXURCNFAREC-UHFFFAOYSA-P

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SYSTEMATIC NAME

ACDLabs 10.04amino{[2-(2-{[(4-{[amino(iminio)methyl]amino}butyl)amino]methyl}-4-methoxyphenoxy)ethyl]amino}methaniminium
OpenEye OEToolkits 1.5.0[amino-[2-[2-[[4-[(amino-azaniumylidene-methyl)amino]butylamino]methyl]-4-methoxy-phenoxy]ethylamino]methylidene]azanium

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PDB entries

Showing all 1 items

PDB-1uud:
NMR structure of a synthetic small molecule, rbt203, bound to HIV-1 TAR RNA

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