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- ChemComp-9MQ: {Benzyl-[(S)-3-[((S)-1-carbamimidoyl-piperidin-3-ylmethyl)-carbam... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9MQ
NameName: {Benzyl-[(S)-3-[((S)-1-carbamimidoyl-piperidin-3-ylmethyl)-carbamoyl]-2-(naphthalene-2-sulfonylamino)-propionyl]-amino}-acetic acid

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Chemical information

Composition
Formula: C30H36N6O6S / Number of atoms: 79 / Formula weight: 608.708 / Formal charge: 0
Others

4ayv

04P

ASN

NAS

04Q

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9MQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AYV / Subcomponent: 04P, ASN, NAS, 04Q
History
Create componentJun 22, 2012
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / 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(O)CN(C(=O)C(NS(=O)(=O)c2cc1ccccc1cc2)CC(=O)NCC3CCCN(C(=[N@H])N)C3)Cc4ccccc4
CACTVS 3.385NC(=N)N1CCC[CH](CNC(=O)C[CH](N[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(O)=O)Cc4ccccc4)C1
OpenEye OEToolkits 1.9.2c1ccc(cc1)CN(CC(=O)O)C(=O)C(CC(=O)NCC2CCCN(C2)C(=N)N)NS(=O)(=O)c3ccc4ccccc4c3

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SMILES CANONICAL

CACTVS 3.385NC(=N)N1CCC[C@@H](CNC(=O)C[C@H](N[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(O)=O)Cc4ccccc4)C1
OpenEye OEToolkits 1.9.2[H]/N=C(\N)/N1CCC[C@H](C1)CNC(=O)C[C@@H](C(=O)N(Cc2ccccc2)CC(=O)O)NS(=O)(=O)c3ccc4ccccc4c3

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InChI

InChI 1.03InChI=1S/C30H36N6O6S/c31-30(32)35-14-6-9-22(19-35)17-33-27(37)16-26(29(40)36(20-28(38)39)18-21-7-2-1-3-8-21)34-43(41,42)25-13-12-23-10-4-5-11-24(23)15-25/h1-5,7-8,10-13,15,22,26,34H,6,9,14,16-20H2,(H3,31,32)(H,33,37)(H,38,39)/t22-,26-/m0/s1

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InChIKey

InChI 1.03ZWJYDBRLGHLMKT-NVQXNPDNSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{[(3S)-1-carbamimidoylpiperidin-3-yl]methyl}-N~2~-(naphthalen-2-ylsulfonyl)-L-asparaginyl-N-benzylglycine
OpenEye OEToolkits 1.9.22-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxidanylidene-butanoyl]-(phenylmethyl)amino]ethanoic acid

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PDB entries

Showing all 1 items

PDB-4ayv:
Human thrombin - inhibitor complex

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