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QDX : Summary
Code
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QDX
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One-letter code
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X
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Molecule name
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(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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Systematic names
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Formula
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C37 H40 N8 O10
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Formal charge
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0
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Molecular weight
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756.761 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
NC=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 |
SMILES
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CACTVS |
3.385 |
NC1=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 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(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 |
Canonical SMILES
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CACTVS |
3.385 |
NC1=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 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(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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IUPAC InChI | InChI=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 |
IUPAC InChI key | QYIDXDKVZLZDCC-FLQVHQRGSA-N |
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wwPDB Information |
Atom count
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95 (55 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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non-polymer
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2022-06-07
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Last modified at
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2022-10-28
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Status
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Released
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Obsoleted
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Not Assigned
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