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BioLiP

PDB CCD ID: 3T1
Number of entries in BioLiP: 4
Chemical formula: C26 H23 Cl N2 O3
InChI: InChI=1S/C26H23ClN2O3/c1-32-23-14-17(11-18(27)26(23)31)25-24-21(28-19-9-5-6-10-20(19)29-25)12-16(13-22(24)30)15-7-3-2-4-8-15/h2-11,14,16,25,28-29,31H,12-13H2,1H3/t16-,25-/m0/s1
InChIKey: OSQNVTKXOKFBHH-LMKMVOKYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cc(cc(c1O)Cl)C2C3=C(CC(CC3=O)c4ccccc4)Nc5ccccc5N2
CACTVS 3.370COc1cc(cc(Cl)c1O)[C@@H]2Nc3ccccc3NC4=C2C(=O)C[C@H](C4)c5ccccc5
ACDLabs 12.01Clc1c(O)c(OC)cc(c1)C5Nc2ccccc2NC4=C5C(=O)CC(c3ccccc3)C4
CACTVS 3.370COc1cc(cc(Cl)c1O)[CH]2Nc3ccccc3NC4=C2C(=O)C[CH](C4)c5ccccc5
Name:(3S,11S)-11-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
ChEMBL: CHEMBL2177558
ZINC: ZINC000000812932
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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