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- ChemComp-V7D: 2,2-diamino-4-[(S)-({(2S)-1-[(carboxymethyl)amino]-1-oxobutan-2-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: V7D
NameName: 2,2-diamino-4-[(S)-({(2S)-1-[(carboxymethyl)amino]-1-oxobutan-2-yl}oxy)(hydroxy)phosphanyl]butanoic acid

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Chemical information

Composition
Formula: C16H24N3O7P / Number of atoms: 51 / Formula weight: 401.351 / Formal charge: 0
Others

6xpb

Type: non-polymer / PDB classification: HETAIN / Three letter code: V7D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6XPB
History
Create componentJul 13, 2020
Initial releaseNov 25, 2020
Modify descriptorJan 12, 2021
External linksUniChem / ChemSpider / PubChem / 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 12.01OC(=O)C(N)(N)CCP(Oc1ccccc1)OC(CC)C(NCC(O)=O)=O
CACTVS 3.385CC[CH](O[P](CCC(N)(N)C(O)=O)Oc1ccccc1)C(=O)NCC(O)=O
OpenEye OEToolkits 2.0.7CCC(C(=O)NCC(=O)O)OP(CCC(C(=O)O)(N)N)Oc1ccccc1

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SMILES CANONICAL

CACTVS 3.385CC[C@H](O[P@@](CCC(N)(N)C(O)=O)Oc1ccccc1)C(=O)NCC(O)=O
OpenEye OEToolkits 2.0.7CCC(C(=O)NCC(=O)O)O[P@@](CCC(C(=O)O)(N)N)Oc1ccccc1

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InChI

InChI 1.03InChI=1S/C16H24N3O7P/c1-2-12(14(22)19-10-13(20)21)26-27(9-8-16(17,18)15(23)24)25-11-6-4-3-5-7-11/h3-7,12H,2,8-10,17-18H2,1H3,(H,19,22)(H,20,21)(H,23,24)/t12-,27-/m0/s1

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InChIKey

InChI 1.03TVQHRKKZDSLIPL-JWNZJDHWSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,2-diamino-4-[(R)-({(2S)-1-[(carboxymethyl)amino]-1-oxobutan-2-yl}oxy)(phenoxy)phosphanyl]butanoic acid
OpenEye OEToolkits 2.0.72,2-bis(azanyl)-4-[[1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-butan-2-yl]oxy-phenoxy-phosphanyl]butanoic acid

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PDB entries

Showing all 1 items

PDB-6xpb:
Structure of human GGT1 in complex with 2-amino-4-(((1-((carboxymethyl)amino)-1-oxobutan-2-yl)oxy)(phenoxy)phosphoryl)butanoic acid (ACPB) molecule

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