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BioLiP

PDB CCD ID: X8Z
Number of entries in BioLiP: 21
Chemical formula: C9 H15 N O3 S
InChI: InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
InChIKey: FAKRSMQSSFJEIM-RQJHMYQMSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)C1N(C(=O)C(C)CS)CCC1
OpenEye OEToolkits 1.6.1C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
CACTVS 3.352C[CH](CS)C(=O)N1CCC[CH]1C(O)=O
OpenEye OEToolkits 1.6.1CC(CS)C(=O)N1CCCC1C(=O)O
CACTVS 3.352C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Name:L-CAPTOPRIL
ChEMBL: CHEMBL1560
DrugBank: DB01197
ZINC: ZINC000000057001
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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