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- ChemComp-IWA: (2R)-2-azanyl-5-[[2-[3-methyl-2,6-bis(oxidanylidene)-7-(phenylmet... -

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Basic information

EntryDatabase: PDB chemical components / ID: IWA
NameName: (2R)-2-azanyl-5-[[2-[3-methyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-8-yl]sulfanyl-3H-benzimidazol-5-yl]amino]-5-oxidanylidene-pentanoic acid

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Chemical information

Composition
Formula: C25H24N8O5S / Number of atoms: 63 / Formula weight: 548.574 / Formal charge: 0
Others

7zif

Type: non-polymer / PDB classification: HETAIN / Three letter code: IWA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZIF
History
Create componentApr 14, 2022
Modify descriptorAug 22, 2022
Initial releaseSep 7, 2022
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

CACTVS 3.385CN1C(=O)NC(=O)c2n(Cc3ccccc3)c(Sc4[nH]c5cc(NC(=O)CC[CH](N)C(O)=O)ccc5n4)nc12
OpenEye OEToolkits 2.0.7CN1c2c(n(c(n2)Sc3[nH]c4cc(ccc4n3)NC(=O)CCC(C(=O)O)N)Cc5ccccc5)C(=O)NC1=O

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)NC(=O)c2n(Cc3ccccc3)c(Sc4[nH]c5cc(NC(=O)CC[C@@H](N)C(O)=O)ccc5n4)nc12
OpenEye OEToolkits 2.0.7CN1c2c(n(c(n2)Sc3[nH]c4cc(ccc4n3)NC(=O)CC[C@H](C(=O)O)N)Cc5ccccc5)C(=O)NC1=O

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InChI

InChI 1.06InChI=1S/C25H24N8O5S/c1-32-20-19(21(35)31-24(32)38)33(12-13-5-3-2-4-6-13)25(30-20)39-23-28-16-9-7-14(11-17(16)29-23)27-18(34)10-8-15(26)22(36)37/h2-7,9,11,15H,8,10,12,26H2,1H3,(H,27,34)(H,28,29)(H,36,37)(H,31,35,38)/t15-/m1/s1

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InChIKey

InChI 1.06XIOGIICTCSCBAE-OAHLLOKOSA-N

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PDB entries

Showing all 1 items

PDB-7zif:
Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor KM-480

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