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JNH : Summary
Code
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JNH
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One-letter code
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X
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Molecule name
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1-[2-(S)-AMINO-3-BIPHENYL-4-YL-PROPIONYL]-PYRROLIDINE-2-(S)-CARBONITRILE
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Systematic names
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Formula
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C20 H25 N3 O
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Formal charge
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0
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Molecular weight
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323.432 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(N1CCCC1CN)C(N)Cc3ccc(c2ccccc2)cc3 |
SMILES
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CACTVS |
3.341 |
NC[CH]1CCCN1C(=O)[CH](N)Cc2ccc(cc2)c3ccccc3 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)c2ccc(cc2)CC(C(=O)N3CCCC3CN)N |
Canonical SMILES
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CACTVS |
3.341 |
NC[C@@H]1CCCN1C(=O)[C@@H](N)Cc2ccc(cc2)c3ccccc3 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)c2ccc(cc2)C[C@@H](C(=O)N3CCC[C@H]3CN)N |
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IUPAC InChI | InChI=1S/C20H25N3O/c21-14-18-7-4-12-23(18)20(24)19(22)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-14,21-22H2/t18-,19-/m0/s1 |
IUPAC InChI key | MUUVLSCVDXKQQV-OALUTQOASA-N |
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wwPDB Information |
Atom count
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49 (24 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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2005-09-07
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Last modified at
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2011-06-04
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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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