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- ChemComp-UIQ: (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL-1-ISOPROPYL-... -

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Basic information

EntryDatabase: PDB chemical components / ID: UIQ
NameName: (1R,3as,4R,8as,8br)-4-(2-benzo[1,3]dioxol-5-ylmethyl-1-isopropyl-3-oxo-decahydro-pyrrolo[3,4-A]pyrrolizin-4-yl)-benzamidine

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Chemical information

Composition
Formula: C27H32N4O3 / Number of atoms: 66 / Formula weight: 460.568 / Formal charge: 0
Others

1y3u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: UIQ / Model coordinates PDB-ID: 1Y3U
History
Create componentJun 26, 2003
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Nikkaji / PubChem / ZINC / 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 10.04O=C1N(C(C(C)C)C4C1C(c2ccc(C(=[N@H])N)cc2)N3CCCC34)Cc5ccc6OCOc6c5
CACTVS 3.341CC(C)[CH]1[CH]2[CH]3CCCN3[CH]([CH]2C(=O)N1Cc4ccc5OCOc5c4)c6ccc(cc6)C(N)=N
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc(cc1)C2C3C(C4N2CCC4)C(N(C3=O)Cc5ccc6c(c5)OCO6)C(C)C)N

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SMILES CANONICAL

CACTVS 3.341CC(C)[C@@H]1[C@H]2[C@@H]3CCCN3[C@H]([C@H]2C(=O)N1Cc4ccc5OCOc5c4)c6ccc(cc6)C(N)=N
OpenEye OEToolkits 1.5.0[H]/N=C(/c1ccc(cc1)[C@H]2[C@@H]3[C@H]([C@H]4[N@@]2CCC4)[C@H](N(C3=O)Cc5ccc6c(c5)OCO6)C(C)C)\N

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InChI

InChI 1.03InChI=1S/C27H32N4O3/c1-15(2)24-22-19-4-3-11-30(19)25(17-6-8-18(9-7-17)26(28)29)23(22)27(32)31(24)13-16-5-10-20-21(12-16)34-14-33-20/h5-10,12,15,19,22-25H,3-4,11,13-14H2,1-2H3,(H3,28,29)/t19-,22-,23-,24+,25-/m0/s1

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InChIKey

InChI 1.03TZROHICTGLJYJF-FTSNLURZSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-[(1R,3aS,4R,8aS,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-1-(1-methylethyl)-3-oxodecahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide
OpenEye OEToolkits 1.5.04-[(1R,3aS,4R,5S,8aS,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[4,3-a]pyrrolizin-4-yl]benzenecarboximidamide

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PDB entries

Showing all 1 items

PDB-1y3u:
TRYPSIN INHIBITOR COMPLEX

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