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BioLiP

PDB CCD ID: X92
Number of entries in BioLiP: 1
Chemical formula: C21 H28 N2 O5
InChI: InChI=1S/C21H28N2O5/c1-13(22-16(20(25)26)11-10-14-6-3-2-4-7-14)19(24)23-17-9-5-8-15(17)12-18(23)21(27)28/h2-4,6-7,13,15-18,22H,5,8-12H2,1H3,(H,25,26)(H,27,28)/t13-,15-,16+,17-,18-/m0/s1
InChIKey: KEDYTOTWMPBSLG-JFMONLCZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352C[C@H](N[C@H](CCc1ccccc1)C(O)=O)C(=O)N2[C@H]3CCC[C@H]3C[C@H]2C(O)=O
OpenEye OEToolkits 1.6.1CC(C(=O)N1C2CCCC2CC1C(=O)O)NC(CCc3ccccc3)C(=O)O
OpenEye OEToolkits 1.6.1C[C@@H](C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(=O)O)N[C@H](CCc3ccccc3)C(=O)O
ACDLabs 10.04O=C(O)C(NC(C(=O)N1C(C(=O)O)CC2CCCC12)C)CCc3ccccc3
CACTVS 3.352C[CH](N[CH](CCc1ccccc1)C(O)=O)C(=O)N2[CH]3CCC[CH]3C[CH]2C(O)=O
Name:RAMIPRILAT
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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