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- ChemComp-BM9: [S-(R*,R*)]-1-(AMINOIMINOMETHYL)-N-[[1-[N-[(2-NAPHTHALENYLSULFONY... -

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Basic information

EntryDatabase: PDB chemical components / ID: BM9
NameName: [S-(R*,R*)]-1-(aminoiminomethyl)-N-[[1-[N-[(2-naphthalenylsulfonyl)-L-seryl]-3-pyrrolidinyl]methyl]-3-piperidenecarboxa
Synonyms: BMS-189090

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Chemical information

Composition
Formula: C25H34N6O5S / Number of atoms: 71 / Formula weight: 530.64 / Formal charge: 0
Others

1bmn

01M

P2Y

SER

NAS

Type: peptide-like / PDB classification: HETAIN / Three letter code: BM9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1BMN / Subcomponent: 01M, P2Y, SER, NAS
History
Create componentJul 8, 1999
Modify subcomponent listFeb 22, 2011
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01O=C(N2C(CNC(=O)C1CCCN(C(=[N@H])N)C1)CCC2)C(NS(=O)(=O)c4cc3ccccc3cc4)CO
CACTVS 3.385NC(=N)N1CCC[CH](C1)C(=O)NC[CH]2CCCN2C(=O)[CH](CO)N[S](=O)(=O)c3ccc4ccccc4c3
OpenEye OEToolkits 1.7.5c1ccc2cc(ccc2c1)S(=O)(=O)NC(CO)C(=O)N3CCCC3CNC(=O)C4CCCN(C4)C(=N)N

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SMILES CANONICAL

CACTVS 3.385NC(=N)N1CCC[C@@H](C1)C(=O)NC[C@@H]2CCCN2C(=O)[C@H](CO)N[S](=O)(=O)c3ccc4ccccc4c3
OpenEye OEToolkits 1.7.5[H]/N=C(\N)/N1CCC[C@@H](C1)C(=O)NC[C@@H]2CCCN2C(=O)[C@H](CO)NS(=O)(=O)c3ccc4ccccc4c3

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InChI

InChI 1.03InChI=1S/C25H34N6O5S/c26-25(27)30-11-3-7-19(15-30)23(33)28-14-20-8-4-12-31(20)24(34)22(16-32)29-37(35,36)21-10-9-17-5-1-2-6-18(17)13-21/h1-2,5-6,9-10,13,19-20,22,29,32H,3-4,7-8,11-12,14-16H2,(H3,26,27)(H,28,33)/t19-,20-,22-/m0/s1

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InChIKey

InChI 1.03JWNJPEKBZMEXIU-ONTIZHBOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S)-1-carbamimidoyl-N-({(2S)-1-[N-(naphthalen-2-ylsulfonyl)-L-seryl]pyrrolidin-2-yl}methyl)piperidine-3-carboxamide
OpenEye OEToolkits 1.7.0(3S)-1-carbamimidoyl-N-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]piperidine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-1bmn:
HUMAN ALPHA-THROMBIN COMPLEXED WITH [S-(R*,R*)]-1-(AMINOIMINOMETHYL)-N-[[1-[N-[(2-NAPHTHALENYLSULFONYL)-L-SERYL]-PYRROLIDINYL]METHYL]-3-PIPERIDENECARBOXAMIDE (BMS-189090)

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