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BioLiP

PDB CCD ID: BIT
Number of entries in BioLiP: 5
Chemical formula: C18 H16 N2 O2
InChI: InChI=1S/C18H16N2O2/c1-12-7-8-15-14(11-12)16(21)18(22)9-10-20(17(18)19-15)13-5-3-2-4-6-13/h2-8,11,22H,9-10H2,1H3/t18-/m1/s1
InChIKey: LZAXPYOBKSJSEX-GOSISDBHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1ccc2N=C3N(CC[C@@]3(O)C(=O)c2c1)c4ccccc4
ACDLabs 10.04O=C2c4c(N=C3N(c1ccccc1)CCC23O)ccc(c4)C
CACTVS 3.341Cc1ccc2N=C3N(CC[C]3(O)C(=O)c2c1)c4ccccc4
OpenEye OEToolkits 1.5.0Cc1ccc2c(c1)C(=O)C3(CCN(C3=N2)c4ccccc4)O
OpenEye OEToolkits 1.5.0Cc1ccc2c(c1)C(=O)[C@@]3(CCN(C3=N2)c4ccccc4)O
Name:(-)-1-PHENYL-1,2,3,4-TETRAHYDRO-4-HYDROXYPYRROLO[2,3-B]-7-METHYLQUINOLIN-4-ONE;
(S)-BLEBBISTATIN;
(3AS)-3A-HYDROXY-6-METHYL-1-PHENYL-3,3A-DIHYDRO-1H-PYRROLO[2,3-B]QUINOLIN-4(2H)-ONE
ChEMBL: CHEMBL1231358
DrugBank: DB01944
ZINC: ZINC000002526884
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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