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BioLiP

PDB CCD ID: BL6
Number of entries in BioLiP: 1
Chemical formula: C18 H16 N2 O2
InChI: InChI=1S/C18H16N2O2/c1-12-7-8-14-15(11-12)19-17-18(22,16(14)21)9-10-20(17)13-5-3-2-4-6-13/h2-8,11,22H,9-10H2,1H3/t18-/m1/s1
InChIKey: KAJFGRLMKVNMLH-GOSISDBHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc2c(c1)N=C3[C@](C2=O)(CCN3c4ccccc4)O
CACTVS 3.341Cc1ccc2C(=O)[C@]3(O)CCN(c4ccccc4)C3=Nc2c1
CACTVS 3.341Cc1ccc2C(=O)[C]3(O)CCN(c4ccccc4)C3=Nc2c1
ACDLabs 10.04O=C2c4c(N=C3N(c1ccccc1)CCC23O)cc(cc4)C
OpenEye OEToolkits 1.5.0Cc1ccc2c(c1)N=C3C(C2=O)(CCN3c4ccccc4)O
Name:(3aS)-3a-hydroxy-7-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one;
S-3a-hydroxy-7-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one
ChEMBL: CHEMBL1231377
DrugBank: DB07469
ZINC: ZINC000024970236
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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