SEQ2FUN

BioLiP

PDB CCD ID: X93
Number of entries in BioLiP: 1
Chemical formula: C22 H30 N2 O5
InChI: InChI=1S/C22H30N2O5/c1-14(23-17(21(26)27)12-11-15-7-3-2-4-8-15)20(25)24-18-10-6-5-9-16(18)13-19(24)22(28)29/h2-4,7-8,14,16-19,23H,5-6,9-13H2,1H3,(H,26,27)(H,28,29)/t14-,16+,17-,18-,19-/m0/s1
InChIKey: AHYHTSYNOHNUSH-HXFGRODQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C(=O)N1C2CCCCC2CC1C(=O)O)NC(CCc3ccccc3)C(=O)O
CACTVS 3.385C[CH](N[CH](CCc1ccccc1)C(O)=O)C(=O)N2[CH]3CCCC[CH]3C[CH]2C(O)=O
CACTVS 3.385C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N2[C@H]3CCCC[C@@H]3C[C@H]2C(O)=O
ACDLabs 10.04O=C(O)C(NC(C(=O)N1C(C(=O)O)CC2CCCCC12)C)CCc3ccccc3
OpenEye OEToolkits 1.7.6C[C@@H](C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(=O)O)N[C@@H](CCc3ccccc3)C(=O)O
Name:TRANDOLAPRILAT
ChEMBL: CHEMBL1201387
DrugBank: DB14209
ZINC: ZINC000003784432
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).