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WR9 : Summary
Code ![](/pdbe/static/images/help.png)
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WR9
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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N-[(3S)-5-amino-5-oxopent-1-en-3-yl]-1-{1-[4-(cyclopropylmethoxy)phenyl]cyclopropane-1-carbonyl}-L-prolinamide
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C24 H31 N3 O4
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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425.521 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(NC(C=C)CC(N)=O)C1CCCN1C(=O)C1(CC1)c1ccc(OCC2CC2)cc1 |
SMILES
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CACTVS |
3.385 |
NC(=O)C[CH](NC(=O)[CH]1CCCN1C(=O)C2(CC2)c3ccc(OCC4CC4)cc3)C=C |
SMILES
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OpenEye OEToolkits |
2.0.7 |
C=CC(CC(=O)N)NC(=O)C1CCCN1C(=O)C2(CC2)c3ccc(cc3)OCC4CC4 |
Canonical SMILES
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CACTVS |
3.385 |
NC(=O)C[C@H](NC(=O)[C@H]1CCCN1C(=O)C2(CC2)c3ccc(OCC4CC4)cc3)C=C |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C=C[C@H](CC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)C2(CC2)c3ccc(cc3)OCC4CC4 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C24H31N3O4/c1-2-18(14-21(25)28)26-22(29)20-4-3-13-27(20)23(30)24(11-12-24)17-7-9-19(10-8-17)31-15-16-5-6-16/h2,7-10,16,18,20H,1,3-6,11-15H2,(H2,25,28)(H,26,29)/t18-,20+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | SOCJRKDNYUYZLL-QUCCMNQESA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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62 (31 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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non-polymer
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2022-10-14
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Last modified at ![](/pdbe/static/images/help.png)
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2023-10-06
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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