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- ChemComp-9XL: (2S)-2-amino-4-([3-(3-carbamoylphenyl)prop-2-yn-1-yl]{[(1R,2R,3S,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9XL
NameName: (2S)-2-amino-4-([3-(3-carbamoylphenyl)prop-2-yn-1-yl]{[(1R,2R,3S,4R)-4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methyl}amino)butanoic acid

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Chemical information

Composition
Formula: C26H29ClN6O5 / Number of atoms: 67 / Formula weight: 540.999 / Formal charge: 0
Others

7sok

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9XL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7SOK
History
Create componentNov 1, 2021
Initial releaseNov 2, 2022
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 12.01NC(=O)c1cccc(c1)C#CCN(CCC(N)C(=O)O)CC1CC(C(O)C1O)n1ccc2c1ncnc2Cl
CACTVS 3.385N[CH](CCN(CC#Cc1cccc(c1)C(N)=O)C[CH]2C[CH]([CH](O)[CH]2O)n3ccc4c(Cl)ncnc34)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=O)N)C#CCN(CCC(C(=O)O)N)CC2CC(C(C2O)O)n3ccc4c3ncnc4Cl

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SMILES CANONICAL

CACTVS 3.385N[C@@H](CCN(CC#Cc1cccc(c1)C(N)=O)C[C@H]2C[C@H]([C@H](O)[C@@H]2O)n3ccc4c(Cl)ncnc34)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=O)N)C#CCN(CC[C@@H](C(=O)O)N)C[C@H]2C[C@H]([C@@H]([C@@H]2O)O)n3ccc4c3ncnc4Cl

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InChI

InChI 1.03InChI=1S/C26H29ClN6O5/c27-23-18-6-10-33(25(18)31-14-30-23)20-12-17(21(34)22(20)35)13-32(9-7-19(28)26(37)38)8-2-4-15-3-1-5-16(11-15)24(29)36/h1,3,5-6,10-11,14,17,19-22,34-35H,7-9,12-13,28H2,(H2,29,36)(H,37,38)/t17-,19+,20-,21-,22+/m1/s1

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InChIKey

InChI 1.03JIYDUPLVTSNGNC-BLCKVISQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-amino-4-([3-(3-carbamoylphenyl)prop-2-yn-1-yl]{[(1R,2R,3S,4R)-4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methyl}amino)butanoic acid
OpenEye OEToolkits 2.0.7(2~{S})-4-[3-(3-aminocarbonylphenyl)prop-2-ynyl-[[(1~{R},2~{R},3~{S},4~{R})-4-(4-chloranylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-bis(oxidanyl)cyclopentyl]methyl]amino]-2-azanyl-butanoic acid

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PDB entries

Showing all 1 items

PDB-7sok:
Structure of Nicotinamide N-Methyltransferase (NNMT) in complex with inhibitor II329

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