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BioLiP

PDB CCD ID: IDA
Number of entries in BioLiP: 1
Chemical formula: C15 H18 N2 O3
InChI: InChI=1S/C15H18N2O3/c1-2-3-9-4-10-6-12(8-13(16)18)17-15(10)11(5-9)7-14(19)20/h4-6,17H,2-3,7-8H2,1H3,(H2,16,18)(H,19,20)
InChIKey: OMLOGGCSARAIGZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCc1cc2cc([nH]c2c(c1)CC(=O)O)CC(=O)N
ACDLabs 10.04O=C(O)Cc1cc(cc2c1nc(c2)CC(=O)N)CCC
CACTVS 3.341CCCc1cc(CC(O)=O)c2[nH]c(CC(N)=O)cc2c1
Name:(2-CARBAMOYLMETHYL-5-PROPYL-OCTAHYDRO-INDOL-7-YL)ACETIC ACID
DrugBank: DB07958
ZINC: ZINC000002047480
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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