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- ChemComp-WR9: N-[(3S)-5-amino-5-oxopent-1-en-3-yl]-1-{1-[4-(cyclopropylmethoxy)... -

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Basic information

EntryDatabase: PDB chemical components / ID: WR9
NameName: N-[(3S)-5-amino-5-oxopent-1-en-3-yl]-1-{1-[4-(cyclopropylmethoxy)phenyl]cyclopropane-1-carbonyl}-L-prolinamide

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Chemical information

Composition
Formula: C24H31N3O4 / Number of atoms: 62 / Formula weight: 425.521 / Formal charge: 0
Others

7fqh

Type: non-polymer / PDB classification: HETAIN / Three letter code: WR9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FQH
History
Create componentOct 14, 2022
Initial releaseOct 11, 2023
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(NC(C=C)CC(N)=O)C1CCCN1C(=O)C1(CC1)c1ccc(OCC2CC2)cc1
CACTVS 3.385NC(=O)C[CH](NC(=O)[CH]1CCCN1C(=O)C2(CC2)c3ccc(OCC4CC4)cc3)C=C
OpenEye OEToolkits 2.0.7C=CC(CC(=O)N)NC(=O)C1CCCN1C(=O)C2(CC2)c3ccc(cc3)OCC4CC4

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SMILES CANONICAL

CACTVS 3.385NC(=O)C[C@H](NC(=O)[C@H]1CCCN1C(=O)C2(CC2)c3ccc(OCC4CC4)cc3)C=C
OpenEye OEToolkits 2.0.7C=C[C@H](CC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)C2(CC2)c3ccc(cc3)OCC4CC4

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InChI

InChI 1.06InChI=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

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InChIKey

InChI 1.06SOCJRKDNYUYZLL-QUCCMNQESA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(3S)-5-amino-5-oxopent-1-en-3-yl]-1-{1-[4-(cyclopropylmethoxy)phenyl]cyclopropane-1-carbonyl}-L-prolinamide
OpenEye OEToolkits 2.0.7(2~{S})-~{N}-[(3~{S})-5-azanyl-5-oxidanylidene-pent-1-en-3-yl]-1-[1-[4-(cyclopropylmethoxy)phenyl]cyclopropyl]carbonyl-pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-7fqh:
Crystal Structure of human Legumain in complex with (2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-[4-(cyclopropylmethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide

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