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- ChemComp-1YC: 2-amino-9-[(1R,3R,6R,8R,9R,11S,14R,16R,17R,18R)-16-(6-amino-9H-pu... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1YC
NameName: 2-amino-9-[(1R,3R,6R,8R,9R,11S,14R,16R,17R,18R)-16-(6-amino-9H-purin-9-yl)-3,11,17,18-tetrahydroxy-3,11-dioxido-2,4,7,10,12,15-hexaoxa-3,11-diphosphatricyclo[12.2.1.1~6,9~]octadec-8-yl]-1,9-dihydro-6H-purin-6-one

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Chemical information

Composition
Formula: C20H24N10O13P2 / Number of atoms: 69 / Formula weight: 674.411 / Formal charge: 0
Others

4loi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1YC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LOI
History
Create componentAug 2, 2013
Initial releaseAug 14, 2013
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / Nikkaji / PubChem / SureChEMBL / ZINC / 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 12.01O=C7NC(=Nc1c7ncn1C5OC6COP(=O)(O)OC4C(O)C(OC4n2c3ncnc(N)c3nc2)COP(=O)(O)OC5C6O)N
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH](CO[P](O)(=O)O[CH]3[CH]4O)O[CH]5n6cnc7c(N)ncnc67
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C4C(C(O3)COP(=O)(OC5C(C(COP(=O)(O4)O)OC5n6cnc7c6N=C(NC7=O)N)O)O)O)N

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@@H]5[C@H](O)[C@@H](CO[P](O)(=O)O[C@@H]3[C@@H]4O)O[C@H]5n6cnc7c(N)ncnc67
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@H](O3)COP(=O)(O[C@@H]5[C@@H]([C@@H](COP(=O)(O4)O)O[C@H]5n6cnc7c6N=C(NC7=O)N)O)O)O)N

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InChI

InChI 1.03InChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-12-10(31)6(40-18)1-38-45(36,37)43-13-11(32)7(2-39-44(34,35)42-12)41-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1

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InChIKey

InChI 1.03BQZWXNITEWDGCM-INFSMZHSSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-amino-9-[(1R,3R,6R,8R,9R,11S,14R,16R,17R,18R)-16-(6-amino-9H-purin-9-yl)-3,11,17,18-tetrahydroxy-3,11-dioxido-2,4,7,10,12,15-hexaoxa-3,11-diphosphatricyclo[12.2.1.1~6,9~]octadec-8-yl]-1,9-dihydro-6H-purin-6-one

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PDB entries

Showing all 2 items

PDB-4loi:
Crystal structure of hSTING(H232) in complex with c[G(2',5')pA(2',5')p]

PDB-5vdo:
Human cyclic GMP-AMP synthase (cGAS) in complex with 2',2'-cGAMP

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