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- ChemComp-QDX: (2P)-4-({6-[({[(3aS,4R,7R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,... -

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Basic information

EntryDatabase: PDB chemical components / ID: QDX
NameName: (2P)-4-({6-[({[(3aS,4R,7R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,9,10-tetrahydro-3H,8H-pyrrolo[1,2-c]purin-4-yl]methoxy}carbonyl)amino]hexyl}carbamoyl)-2-{[4aP,9(9a)P]-6-hydroxy-3-oxo-3H-xanthen-9-yl}benzoic acid

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Chemical information

Composition
Formula: C37H40N8O10 / Number of atoms: 95 / Formula weight: 756.761 / Formal charge: 0
Others

8d6o

Type: non-polymer / PDB classification: HETAIN / Three letter code: QDX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8D6O
History
Create componentJun 7, 2022
Other modificationJun 7, 2022
Initial releaseNov 2, 2022
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 12.01NC=1NC2C(N=C(N)N3CCC(O)(O)C23N=1)COC(=O)NCCCCCCNC(=O)c1cc(C=2c3ccc(O)cc3OC3=CC(=O)C=CC=23)c(cc1)C(=O)O
CACTVS 3.385NC1=N[C]23[CH](N1)[CH](COC(=O)NCCCCCCNC(=O)c4ccc(C(O)=O)c(c4)C5=C6C=CC(=O)C=C6Oc7cc(O)ccc57)N=C(N)N2CCC3(O)O
OpenEye OEToolkits 2.0.7c1cc(c(cc1C(=O)NCCCCCCNC(=O)OCC2C3C4(C(CCN4C(=N2)N)(O)O)N=C(N3)N)C5=C6C=CC(=O)C=C6Oc7c5ccc(c7)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385NC1=N[C@@]23[C@@H](N1)[C@H](COC(=O)NCCCCCCNC(=O)c4ccc(C(O)=O)c(c4)C5=C6C=CC(=O)C=C6Oc7cc(O)ccc57)N=C(N)N2CCC3(O)O
OpenEye OEToolkits 2.0.7c1cc(c(cc1C(=O)NCCCCCCNC(=O)OC[C@H]2[C@H]3[C@]4(C(CCN4C(=N2)N)(O)O)N=C(N3)N)C5=C6C=CC(=O)C=C6Oc7c5ccc(c7)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C37H40N8O10/c38-33-43-30-26(42-34(39)45-14-11-36(52,53)37(30,45)44-33)18-54-35(51)41-13-4-2-1-3-12-40-31(48)19-5-8-22(32(49)50)25(15-19)29-23-9-6-20(46)16-27(23)55-28-17-21(47)7-10-24(28)29/h5-10,15-17,26,30,46,52-53H,1-4,11-14,18H2,(H2,39,42)(H,40,48)(H,41,51)(H,49,50)(H3,38,43,44)/t26-,30-,37-/m0/s1

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InChIKey

InChI 1.03QYIDXDKVZLZDCC-FLQVHQRGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2P)-4-({6-[({[(3aS,4R,7R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,9,10-tetrahydro-3H,8H-pyrrolo[1,2-c]purin-4-yl]methoxy}carbonyl)amino]hexyl}carbamoyl)-2-{[4aP,9(9a)P]-6-hydroxy-3-oxo-3H-xanthen-9-yl}benzoic acid
OpenEye OEToolkits 2.0.74-[6-[[(3~{a}~{S},4~{R},10~{a}~{S})-2,6-bis(azanyl)-10,10-bis(oxidanyl)-3~{a},4,8,9-tetrahydro-3~{H}-pyrrolo[1,2-c]purin-4-yl]methoxycarbonylamino]hexylcarbamoyl]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid

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PDB entries

Showing all 2 items

PDB-8d6o:
Nanorana parkeri saxiphilin:F-STX (soaked)

PDB-8d6u:
Rana catesbeiana saxiphilin:F-STX (soaked)

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