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- ChemComp-GAH: N-{[(2S)-1-(N-{[4-({[AMINO(IMINO)METHYL]AMINO}METHYL)CYCLOHEXYL]C... -

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Basic information

EntryDatabase: PDB chemical components / ID: GAH
NameName: N-{[(2S)-1-(N-{[4-({[amino(imino)methyl]amino}methyl)cyclohexyl]carbonyl}-3-cyclohexyl-L-alanyl)azetidin-2-yl]carbonyl}-L-tyrosyl-N~6~-[amino(imino)methyl]-L-lysinamide
Synonyms: TRANS-4-(GUANIDINOMETHYL)-CYCLOHEXANE-L-YL-D-3-CYCLOHEXYLALANYL-L-AZETIDINE-2-YL-D-TYROSINYL-L-HOMOARGININAMIDE

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Chemical information

Composition
Formula: C38H61N11O6 / Number of atoms: 116 / Formula weight: 767.961 / Formal charge: 0
Others

029

ZAL

02A

DTY

HRG

NH2

Type: peptide-like / PDB classification: HETAIN / Three letter code: GAH / Ideal coordinates details: Corina / Subcomponent: 029, ZAL, 02A, DTY, HRG, NH2
History
Create componentOct 14, 2004
Modify subcomponent listFeb 24, 2011
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify synonymsMar 1, 2021
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 12.01O=C(NC(C(=O)NC(C(=O)N)CCCCNC(=[N@H])N)Cc1ccc(O)cc1)C4N(C(=O)C(NC(=O)C2CCC(CNC(=[N@H])N)CC2)CC3CCCCC3)CC4
CACTVS 3.385NC(=N)NCCCC[CH](NC(=O)[CH](Cc1ccc(O)cc1)NC(=O)[CH]2CCN2C(=O)[CH](CC3CCCCC3)NC(=O)[CH]4CC[CH](CC4)CNC(N)=N)C(N)=O
OpenEye OEToolkits 1.7.5c1cc(ccc1CC(C(=O)NC(CCCCNC(=N)N)C(=O)N)NC(=O)C2CCN2C(=O)C(CC3CCCCC3)NC(=O)C4CCC(CC4)CNC(=N)N)O

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SMILES CANONICAL

CACTVS 3.385NC(=N)NCCCC[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]2CCN2C(=O)[C@@H](CC3CCCCC3)NC(=O)[C@H]4CC[C@H](CC4)CNC(N)=N)C(N)=O
OpenEye OEToolkits 1.7.5[H]/N=C(\N)/NCCCC[C@@H](C(=O)N)NC(=O)[C@@H](Cc1ccc(cc1)O)NC(=O)[C@@H]2CCN2C(=O)[C@@H](CC3CCCCC3)NC(=O)C4CCC(CC4)CN/C(=N/[H])/N

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InChI

InChI 1.03InChI=1S/C38H61N11O6/c39-32(51)28(8-4-5-18-44-37(40)41)46-34(53)29(20-24-11-15-27(50)16-12-24)47-35(54)31-17-19-49(31)36(55)30(21-23-6-2-1-3-7-23)48-33(52)26-13-9-25(10-14-26)22-45-38(42)43/h11-12,15-16,23,25-26,28-31,50H,1-10,13-14,17-22H2,(H2,39,51)(H,46,53)(H,47,54)(H,48,52)(H4,40,41,44)(H4,42,43,45)/t25-,26+,28-,29+,30+,31-/m0/s1

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InChIKey

InChI 1.03PCCHJIAHIWBHDQ-CNXMXSPQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{[(2S)-1-(N-{[cis-4-(carbamimidamidomethyl)cyclohexyl]carbonyl}-3-cyclohexyl-D-alanyl)azetidin-2-yl]carbonyl}-D-tyrosyl-N~6~-carbamimidoyl-L-lysinamide
OpenEye OEToolkits 1.7.0(2S)-N-[(2R)-1-[[(2S)-1-azanyl-6-carbamimidamido-1-oxo-hexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxo-propan-2-yl]-1-[(2R)-2-[[4-(carbamimidamidomethyl)cyclohexyl]carbonylamino]-3-cyclohexyl-propanoyl]azetidine-2-carboxamide

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PDB entries

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PDB-1xm1:
Nonbasic Thrombin Inhibitor Complex

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