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8EM : Summary
Code
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8EM
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One-letter code
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X
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Molecule name
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N-[(furan-2-yl)methyl]-N-(4-oxo-2-propyl-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)benzamide
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Systematic names
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Formula
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C37 H31 N7 O3
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Formal charge
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0
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Molecular weight
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621.687 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
N4(Cc1ccc(cc1)c2c(cccc2)c3nnnn3)C(=Nc5ccc(cc5C4=O)N(C(c6ccccc6)=O)Cc7occc7)CCC |
SMILES
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CACTVS |
3.385 |
CCCC1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5)N(Cc6occc6)C(=O)c7ccccc7 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CCCC1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5)N(Cc6ccco6)C(=O)c7ccccc7 |
Canonical SMILES
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CACTVS |
3.385 |
CCCC1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5)N(Cc6occc6)C(=O)c7ccccc7 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CCCC1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5)N(Cc6ccco6)C(=O)c7ccccc7 |
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IUPAC InChI | InChI=1S/C37H31N7O3/c1-2-9-34-38-33-20-19-28(43(24-29-12-8-21-47-29)36(45)27-10-4-3-5-11-27)22-32(33)37(46)44(34)23-25-15-17-26(18-16-25)30-13-6-7-14-31(30)35-39-41-42-40-35/h3-8,10-22H,2,9,23-24H2,1H3,(H,39,40,41,42) |
IUPAC InChI key | SYDVEZUPFQXMSM-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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78 (47 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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2017-02-01
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Last modified at
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2017-03-31
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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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