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BioLiP

PDB CCD ID: BL7
Number of entries in BioLiP: 1
Chemical formula: C17 H14 N2 O2
InChI: InChI=1S/C17H14N2O2/c20-15-13-8-4-5-9-14(13)18-16-17(15,21)10-11-19(16)12-6-2-1-3-7-12/h1-9,21H,10-11H2/t17-/m1/s1
InChIKey: DOMYOVZXZIZTRD-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)N2CCC3(C2=Nc4ccccc4C3=O)O
ACDLabs 10.04O=C2c4c(N=C3N(c1ccccc1)CCC23O)cccc4
CACTVS 3.341O[C@@]12CCN(c3ccccc3)C1=Nc4ccccc4C2=O
CACTVS 3.341O[C]12CCN(c3ccccc3)C1=Nc4ccccc4C2=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)N2CC[C@@]3(C2=Nc4ccccc4C3=O)O
Name:(3aS)-3a-hydroxy-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one;
(S-3a)-3a-hydroxy-1-phenyl-1,2,3,3A-tetrahydro-4H-pyrrol[2,3-B]quinolin-4-one
ChEMBL: CHEMBL1231378
DrugBank: DB07470
ZINC: ZINC000024970238
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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