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- ChemComp-IVZ: (2~{R})-2-azanyl-5-[[2-[[3-methyl-2,6-bis(oxidanylidene)-7-(pheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: IVZ
NameName: (2~{R})-2-azanyl-5-[[2-[[3-methyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-8-yl]methyl]-1~{H}-benzimidazol-5-yl]amino]-5-oxidanylidene-pentanoic acid

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Chemical information

Composition
Formula: C26H26N8O5 / Number of atoms: 65 / Formula weight: 530.535 / Formal charge: 0
Others

7zig

Type: non-polymer / PDB classification: HETAIN / Three letter code: IVZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZIG
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(Cc4[nH]c5ccc(NC(=O)CC[CH](N)C(O)=O)cc5n4)nc12
OpenEye OEToolkits 2.0.7CN1c2c(n(c(n2)Cc3[nH]c4ccc(cc4n3)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(Cc4[nH]c5ccc(NC(=O)CC[C@@H](N)C(O)=O)cc5n4)nc12
OpenEye OEToolkits 2.0.7CN1c2c(n(c(n2)Cc3[nH]c4ccc(cc4n3)NC(=O)CC[C@H](C(=O)O)N)Cc5ccccc5)C(=O)NC1=O

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InChI

InChI 1.06InChI=1S/C26H26N8O5/c1-33-23-22(24(36)32-26(33)39)34(13-14-5-3-2-4-6-14)20(31-23)12-19-29-17-9-7-15(11-18(17)30-19)28-21(35)10-8-16(27)25(37)38/h2-7,9,11,16H,8,10,12-13,27H2,1H3,(H,28,35)(H,29,30)(H,37,38)(H,32,36,39)/t16-/m1/s1

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InChIKey

InChI 1.06YQQGCBNTUKQEBJ-MRXNPFEDSA-N

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PDB entries

Showing all 1 items

PDB-7zig:
Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor KM-05-060

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