BioLiP

PDB

BioLiP

PDB CCD ID:

X8Z

Number of entries in BioLiP:

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:

Software	SMILES
ACDLabs 10.04	O=C(O)C1N(C(=O)C(C)CS)CCC1
OpenEye OEToolkits 1.6.1	C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
CACTVS 3.352	C[CH](CS)C(=O)N1CCC[CH]1C(O)=O
OpenEye OEToolkits 1.6.1	CC(CS)C(=O)N1CCCC1C(=O)O
CACTVS 3.352	C[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, 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).