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- ChemComp-L6M: 5'-{[N-({(1S,2R)-2-[4-(carboxymethyl)benzene-1-carbonyl]cyclopent... -

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Basic information

EntryDatabase: PDB chemical components / ID: L6M
NameName: 5'-{[N-({(1S,2R)-2-[4-(carboxymethyl)benzene-1-carbonyl]cyclopentyl}acetyl)-L-gamma-glutamyl]amino}-2',5'-dideoxycytidine

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Chemical information

Composition
Formula: C30H37N5O10 / Number of atoms: 82 / Formula weight: 627.642 / Formal charge: 0
Others

6nwn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L6M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NWN
History
Create componentFeb 7, 2019
Modify linking typeFeb 8, 2019
Initial releaseFeb 12, 2020
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 12.01C(CC(C(=O)O)NC(CC2C(C(c1ccc(CC(=O)O)cc1)=O)CCC2)=O)C(NCC4C(CC(N3C=CC(=NC3=O)N)O4)O)=O
CACTVS 3.385NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CNC(=O)CC[CH](NC(=O)C[CH]3CCC[CH]3C(=O)c4ccc(CC(O)=O)cc4)C(O)=O)O2
OpenEye OEToolkits 2.0.7c1cc(ccc1CC(=O)O)C(=O)C2CCCC2CC(=O)NC(CCC(=O)NCC3C(CC(O3)N4C=CC(=NC4=O)N)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CNC(=O)CC[C@H](NC(=O)C[C@@H]3CCC[C@H]3C(=O)c4ccc(CC(O)=O)cc4)C(O)=O)O2
OpenEye OEToolkits 2.0.7c1cc(ccc1CC(=O)O)C(=O)C2CCCC2CC(=O)N[C@@H](CCC(=O)NC[C@@H]3[C@H](C[C@@H](O3)N4C=CC(=NC4=O)N)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C30H37N5O10/c31-23-10-11-35(30(44)34-23)26-14-21(36)22(45-26)15-32-24(37)9-8-20(29(42)43)33-25(38)13-18-2-1-3-19(18)28(41)17-6-4-16(5-7-17)12-27(39)40/h4-7,10-11,18-22,26,36H,1-3,8-9,12-15H2,(H,32,37)(H,33,38)(H,39,40)(H,42,43)(H2,31,34,44)/t18-,19+,20-,21-,22+,26+/m0/s1

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InChIKey

InChI 1.03JVRVDICAIPFWFZ-BONAQRLYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-{[N-({(1S,2R)-2-[4-(carboxymethyl)benzene-1-carbonyl]cyclopentyl}acetyl)-L-gamma-glutamyl]amino}-2',5'-dideoxycytidine
OpenEye OEToolkits 2.0.7(2~{S})-5-[[(2~{R},3~{S},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methylamino]-2-[2-[2-[4-(2-hydroxy-2-oxoethyl)phenyl]carbonylcyclopentyl]ethanoylamino]-5-oxidanylidene-pentanoic acid

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PDB entries

Showing all 1 items

PDB-6nwn:
Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with glutamic acid linked compound 10

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