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V7A : Summary
Code
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V7A
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One-letter code
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X
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Molecule name
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Sarecycline
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Systematic names
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Formula
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C24 H29 N3 O8
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Formal charge
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0
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Molecular weight
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487.502 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c1(ccc(O)c2c1CC3C(C2=O)=C(O)C4(C(C3)C(C(=C(C4=O)C(N)=O)O)N(C)C)O)CN(C)OC |
SMILES
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CACTVS |
3.385 |
CON(C)Cc1ccc(O)c2C(=O)C3=C(O)[C]4(O)[CH](C[CH]3Cc12)[CH](N(C)C)C(=C(C(N)=O)C4=O)O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CN(C)C1C2CC3Cc4c(ccc(c4C(=O)C3=C(C2(C(=O)C(=C1O)C(=O)N)O)O)O)CN(C)OC |
Canonical SMILES
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CACTVS |
3.385 |
CON(C)Cc1ccc(O)c2C(=O)C3=C(O)[C@@]4(O)[C@@H](C[C@@H]3Cc12)[C@H](N(C)C)C(=C(C(N)=O)C4=O)O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(c4C(=O)C3=C([C@@]2(C(=O)C(=C1O)C(=O)N)O)O)O)CN(C)OC |
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IUPAC InChI | InChI=1S/C24H29N3O8/c1-26(2)18-13-8-11-7-12-10(9-27(3)35-4)5-6-14(28)16(12)19(29)15(11)21(31)24(13,34)22(32)17(20(18)30)23(25)33/h5-6,11,13,18,28,30-31,34H,7-9H2,1-4H3,(H2,25,33)/t11-,13-,18-,24-/m0/s1 |
IUPAC InChI key | PQJQFLNBMSCUSH-SBAJWEJLSA-N |
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wwPDB Information |
Atom count
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64 (35 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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2020-07-10
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Last modified at
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2020-07-31
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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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