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BioLiP

PDB CCD ID: ZED
Number of entries in BioLiP: 1
Chemical formula: C15 H19 N O3 S2
InChI: InChI=1S/C15H19NO3S2/c1-10(9-20)14(17)16-8-12(7-13(16)15(18)19)21-11-5-3-2-4-6-11/h2-6,10,12-13,20H,7-9H2,1H3,(H,18,19)/t10-,12+,13+/m1/s1
InChIKey: UQWLOWFDKAFKAP-WXHSDQCUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[CH](CS)C(=O)N1C[CH](C[CH]1C(O)=O)Sc2ccccc2
ACDLabs 10.04O=C(N2C(C(=O)O)CC(Sc1ccccc1)C2)C(C)CS
OpenEye OEToolkits 1.5.0CC(CS)C(=O)N1CC(CC1C(=O)O)Sc2ccccc2
OpenEye OEToolkits 1.5.0C[C@H](CS)C(=O)N1C[C@H](C[C@H]1C(=O)O)Sc2ccccc2
CACTVS 3.341C[C@H](CS)C(=O)N1C[C@H](C[C@H]1C(O)=O)Sc2ccccc2
Name:L-PROLINE, 1-[(2S)-3-MERCAPTO-2-METHYL-1-OXOPROPYL]-4-(PHENYLTHIO)-, 4S;
ZOFENOPRILAT
ChEMBL: CHEMBL16332
DrugBank: DB08766
ZINC: ZINC000003780852
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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