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- ChemComp-YCL: 2-{[(2S)-1-amino-5-{[(1Z)-2-chloroethanimidoyl]amino}-1-oxopentan... -

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Basic information

EntryDatabase: PDB chemical components / ID: YCL
NameName: 2-{[(2S)-1-amino-5-{[(1Z)-2-chloroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid
Synonyms: o-Cl-amidine

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Chemical information

Composition
Formula: C15H19ClN4O4 / Number of atoms: 43 / Formula weight: 354.789 / Formal charge: 0
Others

3b1t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: YCL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3B1T
History
Create componentAug 8, 2011
Modify synonymsOct 18, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01ClCC(=[N@H])NCCCC(C(=O)N)NC(=O)c1ccccc1C(=O)O
CACTVS 3.370NC(=O)[CH](CCCNC(=N)CCl)NC(=O)c1ccccc1C(O)=O
OpenEye OEToolkits 1.7.2c1ccc(c(c1)C(=O)NC(CCCNC(=N)CCl)C(=O)N)C(=O)O

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SMILES CANONICAL

CACTVS 3.370NC(=O)[C@H](CCCNC(=N)CCl)NC(=O)c1ccccc1C(O)=O
OpenEye OEToolkits 1.7.2[H]/N=C(/CCl)\NCCC[C@@H](C(=O)N)NC(=O)c1ccccc1C(=O)O

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InChI

InChI 1.03InChI=1S/C15H19ClN4O4/c16-8-12(17)19-7-3-6-11(13(18)21)20-14(22)9-4-1-2-5-10(9)15(23)24/h1-2,4-5,11H,3,6-8H2,(H2,17,19)(H2,18,21)(H,20,22)(H,23,24)/t11-/m0/s1

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InChIKey

InChI 1.03VUCFCRGOVAAFJN-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{[(2S)-1-amino-5-{[(1Z)-2-chloroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid
OpenEye OEToolkits 1.7.22-[[(2S)-1-azanyl-5-(2-chloranylethanimidoylamino)-1-oxidanylidene-pentan-2-yl]carbamoyl]benzoic acid

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PDB entries

Showing all 1 items

PDB-3b1t:
Crystal structure of human peptidylarginine deiminase 4 in complex with o-Cl-amidine

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