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EBV : Summary
Code
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EBV
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One-letter code
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X
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Molecule name
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(2S)-2-amino-1-[(3aR,6aS)-5-[(5-chloro-1H-indol-3-yl)methyl]hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-3-(1H-indol-3-yl)propan-1-one
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Systematic names
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Formula
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C26 H28 Cl N5 O
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Formal charge
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0
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Molecular weight
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461.986 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
n5cc(CC(C(=O)N3CC4CN(Cc2c1c(ccc(Cl)c1)nc2)CC4C3)N)c6c5cccc6 |
SMILES
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CACTVS |
3.385 |
N[CH](Cc1c[nH]c2ccccc12)C(=O)N3C[CH]4CN(C[CH]4C3)Cc5c[nH]c6ccc(Cl)cc56 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1ccc2c(c1)c(c[nH]2)CC(C(=O)N3CC4CN(CC4C3)Cc5c[nH]c6c5cc(cc6)Cl)N |
Canonical SMILES
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CACTVS |
3.385 |
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N3C[C@@H]4CN(C[C@@H]4C3)Cc5c[nH]c6ccc(Cl)cc56 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)N3C[C@H]4CN(C[C@H]4C3)Cc5c[nH]c6c5cc(cc6)Cl)N |
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IUPAC InChI | InChI=1S/C26H28ClN5O/c27-20-5-6-25-22(8-20)17(10-30-25)11-31-12-18-14-32(15-19(18)13-31)26(33)23(28)7-16-9-29-24-4-2-1-3-21(16)24/h1-6,8-10,18-19,23,29-30H,7,11-15,28H2/t18-,19+,23-/m0/s1 |
IUPAC InChI key | HTHTZBDFQBOXDD-YYDVJCTNSA-N |
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wwPDB Information |
Atom count
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61 (33 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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2017-12-19
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Last modified at
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2018-10-19
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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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