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- ChemComp-FZZ: 1-deoxy-5-O-phosphono-1-[(10aR)-2,2,3,4-tetramethyl-8,10-dioxo-1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: FZZ
NameName: 1-deoxy-5-O-phosphono-1-[(10aR)-2,2,3,4-tetramethyl-8,10-dioxo-1,2,8,9,10,10a-hexahydro-6H-indeno[1,7-ef]pyrimido[4,5-b][1,4]diazepin-6-yl]-D-ribitol

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Chemical information

Composition
Formula: C22H29N4O9P / Number of atoms: 65 / Formula weight: 524.461 / Formal charge: 0
Others

4za7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FZZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZA7
History
Create componentApr 14, 2015
Modify value orderApr 17, 2015
Initial releaseJun 17, 2015
External linksUniChem / ChemSpider / PubChem / 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=C1NC(=O)N=C4C1N=C2CC(c3c2c(cc(c3C)C)N4CC(C(C(O)COP(O)(O)=O)O)O)(C)C
CACTVS 3.385Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=C(N=C4CC(C)(C)c(c1C)c24)C(=O)NC(=N3)O
OpenEye OEToolkits 1.7.6Cc1cc2c3c(c1C)C(CC3=NC4=C(N2CC(C(C(COP(=O)(O)O)O)O)O)N=C(NC4=O)O)(C)C

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SMILES CANONICAL

CACTVS 3.385Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C(N=C4CC(C)(C)c(c1C)c24)C(=O)NC(=N3)O
OpenEye OEToolkits 1.7.6Cc1cc2c3c(c1C)C(CC3=NC4=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)N=C(NC4=O)O)(C)C

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InChI

InChI 1.03InChI=1S/C22H29N4O9P/c1-9-5-12-15-11(6-22(3,4)16(15)10(9)2)23-17-19(24-21(31)25-20(17)30)26(12)7-13(27)18(29)14(28)8-35-36(32,33)34/h5,13-14,18,27-29H,6-8H2,1-4H3,(H2,32,33,34)(H2,24,25,30,31)/t13-,14+,18-/m0/s1

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InChIKey

InChI 1.03VYQCRFJWAWALRP-IYOUNJFTSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-deoxy-5-O-phosphono-1-[(10aR)-2,2,3,4-tetramethyl-8,10-dioxo-1,2,8,9,10,10a-hexahydro-6H-indeno[1,7-ef]pyrimido[4,5-b][1,4]diazepin-6-yl]-D-ribitol

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PDB entries

Showing all 7 items

4za5

4za7

4za8

4zaa

4zab

6ev3

6ev6

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