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BioLiP

PDB CCD ID: 29Q
Number of entries in BioLiP: 4
Chemical formula: C16 H13 Cl N2 O
InChI: InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2/t16-/m1/s1
InChIKey: ZPXSCAKFGYXMGA-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[C]1(N2CCN=C2c3ccccc13)c4ccc(Cl)cc4
ACDLabs 12.01Clc1ccc(cc1)C4(O)c2c(cccc2)C3=NCCN34
CACTVS 3.385O[C@]1(N2CCN=C2c3ccccc13)c4ccc(Cl)cc4
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C3=NCCN3C2(c4ccc(cc4)Cl)O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C3=NCCN3[C@]2(c4ccc(cc4)Cl)O
Name:(5R)-5-(4-chlorophenyl)-2,5-dihydro-3H-imidazo[2,1-a]isoindol-5-ol
ZINC: ZINC000000000440
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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