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- ChemComp-4O1: N~2~-[(6-chloronaphthalen-2-yl)sulfonyl]-N~2~-{(3S)-1-[(2S)-1-(4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4O1
NameName: N~2~-[(6-chloronaphthalen-2-yl)sulfonyl]-N~2~-{(3S)-1-[(2S)-1-(4-methyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}glycinamide
Synonyms: GTC000401

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Chemical information

Composition
Formula: C25H32ClN5O5S / Number of atoms: 69 / Formula weight: 550.07 / Formal charge: 0
Others

4y76

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4O1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Y76
History
Create componentFeb 13, 2015
Initial releaseSep 30, 2015
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / 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 12.01Clc2ccc1cc(ccc1c2)S(=O)(=O)N(CC(=O)N)C3C(=O)N(CC3)C(C(=O)N4CCCN(C)CC4)C
CACTVS 3.385C[CH](N1CC[CH](N(CC(N)=O)[S](=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)C(=O)N4CCCN(C)CC4
OpenEye OEToolkits 1.9.2CC(C(=O)N1CCCN(CC1)C)N2CCC(C2=O)N(CC(=O)N)S(=O)(=O)c3ccc4cc(ccc4c3)Cl

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SMILES CANONICAL

CACTVS 3.385C[C@H](N1CC[C@H](N(CC(N)=O)[S](=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)C(=O)N4CCCN(C)CC4
OpenEye OEToolkits 1.9.2C[C@@H](C(=O)N1CCCN(CC1)C)N2CC[C@@H](C2=O)N(CC(=O)N)S(=O)(=O)c3ccc4cc(ccc4c3)Cl

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InChI

InChI 1.03InChI=1S/C25H32ClN5O5S/c1-17(24(33)29-10-3-9-28(2)12-13-29)30-11-8-22(25(30)34)31(16-23(27)32)37(35,36)21-7-5-18-14-20(26)6-4-19(18)15-21/h4-7,14-15,17,22H,3,8-13,16H2,1-2H3,(H2,27,32)/t17-,22-/m0/s1

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InChIKey

InChI 1.03JZNNJFBGWSQFIG-JTSKRJEESA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~2~-[(6-chloronaphthalen-2-yl)sulfonyl]-N~2~-{(3S)-1-[(2S)-1-(4-methyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}glycinamide
OpenEye OEToolkits 1.9.22-[(6-chloranylnaphthalen-2-yl)sulfonyl-[(3S)-1-[(2S)-1-(4-methyl-1,4-diazepan-1-yl)-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyrrolidin-3-yl]amino]ethanamide

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PDB entries

Showing all 1 items

PDB-4y76:
Factor Xa complex with GTC000401

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