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BioLiP

PDB CCD ID: 0CI
Number of entries in BioLiP: 1
Chemical formula: C18 H19 N5 O3
InChI: InChI=1S/C18H19N5O3/c1-2-15(24)23-8-7-12(10-23)26-17-13-6-4-3-5-11(13)9-14(19-17)16-20-18(25)22-21-16/h3-6,9,12H,2,7-8,10H2,1H3,(H2,20,21,22,25)/t12-/m0/s1
InChIKey: HTXPJYDZXSMZTC-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N1CCC(C1)Oc2c3ccccc3cc(n2)C4=NNC(=O)N4
CACTVS 3.385CCC(=O)N1CC[CH](C1)Oc2nc(cc3ccccc23)C4=NNC(=O)N4
ACDLabs 12.01CCC(=O)N1CCC(C1)Oc1nc(cc2ccccc12)C=1NC(=O)NN=1
OpenEye OEToolkits 2.0.7CCC(=O)N1CC[C@@H](C1)Oc2c3ccccc3cc(n2)C4=NNC(=O)N4
CACTVS 3.385CCC(=O)N1CC[C@@H](C1)Oc2nc(cc3ccccc23)C4=NNC(=O)N4
Name:5-(1-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}isoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
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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