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BioLiP

PDB CCD ID: ABX
Number of entries in BioLiP: 1
Chemical formula: C14 H24 N2 O5
InChI: InChI=1S/C14H24N2O5/c1-7(2)5-10(15-8(3)17)12-9(14(20)21-4)6-11(16-12)13(18)19/h7,9-12,16H,5-6H2,1-4H3,(H,15,17)(H,18,19)/t9-,10+,11-,12-/m1/s1
InChIKey: OXAVBPLKPVSWSQ-WRWGMCAJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CC(C1C(CC(N1)C(=O)O)C(=O)OC)NC(=O)C
CACTVS 3.341COC(=O)[C@@H]1C[C@@H](N[C@H]1[C@H](CC(C)C)NC(C)=O)C(O)=O
ACDLabs 10.04O=C(NC(C1NC(C(=O)O)CC1C(=O)OC)CC(C)C)C
OpenEye OEToolkits 1.5.0CC(C)C[C@@H]([C@H]1[C@@H](C[C@@H](N1)C(=O)O)C(=O)OC)NC(=O)C
CACTVS 3.341COC(=O)[CH]1C[CH](N[CH]1[CH](CC(C)C)NC(C)=O)C(O)=O
Name:5-[1-(ACETYLAMINO)-3-METHYLBUTYL]-4-(METHOXYCARBONYL)PROLINE
ChEMBL: CHEMBL369125
ZINC: ZINC000005962782
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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