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- ChemComp-C3A: ALLYL {(1S)-1-[(5-{4-[(2,3-DIHYDRO-1H-INDEN-2-YLAMINO)CARBONYL]BE... -

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Basic information

EntryDatabase: PDB chemical components / ID: C3A
NameName: allyl {(1S)-1-[(5-{4-[(2,3-dihydro-1H-inden-2-ylamino)carbonyl]benzyl}-1,2,4-oxadiazol-3-yl)carbonyl]-3-pyrrolidin-3-ylpropyl}carbamate

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Chemical information

Composition
Formula: C31H35N5O5 / Number of atoms: 76 / Formula weight: 557.64 / Formal charge: 0
Others

2fs8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C3A / Model coordinates PDB-ID: 2FS8
History
Create componentJan 24, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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=C(c1nc(on1)Cc4ccc(C(=O)NC3Cc2ccccc2C3)cc4)C(NC(=O)OC\C=C)CCC5CCNC5
CACTVS 3.341C=CCOC(=O)N[CH](CC[CH]1CCNC1)C(=O)c2noc(Cc3ccc(cc3)C(=O)NC4Cc5ccccc5C4)n2
OpenEye OEToolkits 1.5.0C=CCOC(=O)NC(CCC1CCNC1)C(=O)c2nc(on2)Cc3ccc(cc3)C(=O)NC4Cc5ccccc5C4

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SMILES CANONICAL

CACTVS 3.341C=CCOC(=O)N[C@H](CC[C@@H]1CCNC1)C(=O)c2noc(Cc3ccc(cc3)C(=O)NC4Cc5ccccc5C4)n2
OpenEye OEToolkits 1.5.0C=CCOC(=O)N[C@H](CC[C@@H]1CCNC1)C(=O)c2nc(on2)Cc3ccc(cc3)C(=O)NC4Cc5ccccc5C4

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InChI

InChI 1.03InChI=1S/C31H35N5O5/c1-2-15-40-31(39)34-26(12-9-21-13-14-32-19-21)28(37)29-35-27(41-36-29)16-20-7-10-22(11-8-20)30(38)33-25-17-23-5-3-4-6-24(23)18-25/h2-8,10-11,21,25-26,32H,1,9,12-19H2,(H,33,38)(H,34,39)/t21-,26-/m1/s1

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InChIKey

InChI 1.03YCRRSNQAJBEKFO-QFQXNSOFSA-N

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SYSTEMATIC NAME

ACDLabs 10.04prop-2-en-1-yl {(1R)-1-({5-[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)benzyl]-1,2,4-oxadiazol-3-yl}carbonyl)-3-[(3R)-pyrrolidin-3-yl]propyl}carbamate
OpenEye OEToolkits 1.5.0prop-2-enyl N-[(2R)-1-[5-[[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]-1-oxo-4-[(3R)-pyrrolidin-3-yl]butan-2-yl]carbamate

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PDB entries

Showing all 2 items

PDB-2fs8:
Human beta-tryptase II with inhibitor CRA-29382

PDB-2fxr:
human beta tryptase II complexed with activated ketone inhibitor CRA-29382

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