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- ChemComp-B7X: (3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: B7X
NameName: (3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19,21-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5- ...Name: (3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19,21-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatricosan-23-oic acid 3,5-dioxide (non-preferred name)

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Chemical information

Composition
Formula: C26H40N7O20P3S / Number of atoms: 97 / Formula weight: 895.617 / Formal charge: 0
Others

6j1n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B7X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6J1N
History
Create componentJan 21, 2019
Initial releaseSep 11, 2019
External linksUniChem / ChemSpider / 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 12.01c1nc(c2c(n1)n(cn2)C3C(O)C(C(COP(=O)(O)OP(OCC(C(O)C(=O)NCCC(NCCSC(CC(=O)CC(O)=O)=O)=O)(C)C)(=O)O)O3)OP(O)(O)=O)N
CACTVS 3.385CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CC(O)=O
OpenEye OEToolkits 2.0.6CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)CC(=O)O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CC(O)=O
OpenEye OEToolkits 2.0.6CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)CC(=O)O)O

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InChI

InChI 1.03InChI=1S/C26H40N7O20P3S/c1-26(2,21(40)24(41)29-4-3-15(35)28-5-6-57-17(38)8-13(34)7-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-20(52-54(42,43)44)19(39)25(51-14)33-12-32-18-22(27)30-11-31-23(18)33/h11-12,14,19-21,25,39-40H,3-10H2,1-2H3,(H,28,35)(H,29,41)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t14-,19-,20-,21+,25-/m1/s1

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InChIKey

InChI 1.03OYCNZOVOKFUQPU-CKRMAKSASA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19,21-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatricosan-23-oic acid 3,5-dioxide (non-preferred name)
OpenEye OEToolkits 2.0.65-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-3,5-bis(oxidanylidene)pentanoic acid

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PDB entries

Showing all 1 items

PDB-6j1n:
Anisodus acutangulus type III polyketide sythase AaPKS2 in complex with 4-carboxy-3-oxobutanoyl-CoA

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