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- ChemComp-SL1: N-((1S)-4-{[AMINO(IMINO)METHYL]AMINO}-1-FORMYLBUTYL)-2-{(3R)-3-[(... -

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Basic information

EntryDatabase: PDB chemical components / ID: SL1
NameName: N-((1S)-4-{[amino(imino)methyl]amino}-1-formylbutyl)-2-{(3R)-3-[(benzylsulfonyl)amino]-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-1-yl}acetamide

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Chemical information

Composition
Formula: C30H33N7O5S / Number of atoms: 76 / Formula weight: 603.692 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: SL1 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentJun 15, 2004
Modify descriptorJun 4, 2011
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 10.04O=CC(NC(=O)CN1C(=O)C(N=C(c2ccccc12)c3ccccc3)NS(=O)(=O)Cc4ccccc4)CCCNC(=[N@H])N
CACTVS 3.341NC(=N)NCCC[CH](NC(=O)CN1C(=O)[CH](N[S](=O)(=O)Cc2ccccc2)N=C(c3ccccc3)c4ccccc14)C=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CS(=O)(=O)NC2C(=O)N(c3ccccc3C(=N2)c4ccccc4)CC(=O)NC(CCCNC(=N)N)C=O

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SMILES CANONICAL

CACTVS 3.341NC(=N)NCCC[C@H](NC(=O)CN1C(=O)[C@@H](N[S](=O)(=O)Cc2ccccc2)N=C(c3ccccc3)c4ccccc14)C=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CS(=O)(=O)N[C@@H]2C(=O)N(c3ccccc3C(=N2)c4ccccc4)CC(=O)N[C@@H](CCCNC(=N)N)C=O

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InChI

InChI 1.03InChI=1S/C30H33N7O5S/c31-30(32)33-17-9-14-23(19-38)34-26(39)18-37-25-16-8-7-15-24(25)27(22-12-5-2-6-13-22)35-28(29(37)40)36-43(41,42)20-21-10-3-1-4-11-21/h1-8,10-13,15-16,19,23,28,36H,9,14,17-18,20H2,(H,34,39)(H4,31,32,33)/t23-,28+/m0/s1

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InChIKey

InChI 1.03JVZSQVNCJHGRDE-NEKDWFFYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-{(3R)-3-[(benzylsulfonyl)amino]-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-1-yl}-N-[(1S)-4-carbamimidamido-1-formylbutyl]acetamide
OpenEye OEToolkits 1.5.0N-[(2S)-5-carbamimidamido-1-oxo-pentan-2-yl]-2-[(3R)-2-oxo-5-phenyl-3-(phenylmethylsulfonylamino)-3H-1,4-benzodiazepin-1-yl]ethanamide

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