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- ChemComp-D14: 7-chloro-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{[(5-methyl-5,6-di... -

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Basic information

EntryDatabase: PDB chemical components / ID: D14
NameName: 7-chloro-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{[(5-methyl-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl)carbonyl]amino}cyclohexyl]isoquinoline-3-carboxamide

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Chemical information

Composition
Formula: C26H29ClN6O3S / Number of atoms: 66 / Formula weight: 541.065 / Formal charge: 0
Others

3iit

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D14 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IIT
History
Create componentAug 6, 2009
Modify descriptorJun 4, 2011
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 11.02Clc2ccc1cc(ncc1c2)C(=O)NC5CCC(C(=O)N(C)C)CC5NC(=O)c3nc4c(s3)CN(C4)C
CACTVS 3.352CN1Cc2sc(nc2C1)C(=O)N[CH]3C[CH](CC[CH]3NC(=O)c4cc5ccc(Cl)cc5cn4)C(=O)N(C)C
OpenEye OEToolkits 1.7.0CN1Cc2c(sc(n2)C(=O)NC3CC(CCC3NC(=O)c4cc5ccc(cc5cn4)Cl)C(=O)N(C)C)C1

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SMILES CANONICAL

CACTVS 3.352CN1Cc2sc(nc2C1)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)c4cc5ccc(Cl)cc5cn4)C(=O)N(C)C
OpenEye OEToolkits 1.7.0C[N@@]1Cc2c(sc(n2)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)c4cc5ccc(cc5cn4)Cl)C(=O)N(C)C)C1

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InChI

InChI 1.03InChI=1S/C26H29ClN6O3S/c1-32(2)26(36)15-5-7-18(29-23(34)20-9-14-4-6-17(27)8-16(14)11-28-20)19(10-15)30-24(35)25-31-21-12-33(3)13-22(21)37-25/h4,6,8-9,11,15,18-19H,5,7,10,12-13H2,1-3H3,(H,29,34)(H,30,35)/t15-,18-,19+/m0/s1

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InChIKey

InChI 1.03GZCKMZURFJCTJE-ZYSHUDEJSA-N

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SYSTEMATIC NAME

ACDLabs 11.027-chloro-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{[(5-methyl-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl)carbonyl]amino}cyclohexyl]isoquinoline-3-carboxamide
OpenEye OEToolkits 1.6.1(5R)-N-[(1R,2S,5S)-2-[(7-chloroisoquinolin-3-yl)carbonylamino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide

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PDB entries

Showing all 1 items

PDB-3iit:
Factor XA in complex with a cis-1,2-diaminocyclohexane derivative

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