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BioLiP

PDB CCD ID: XND
Number of entries in BioLiP: 2
Chemical formula: C23 H22 Cl2 N2 O3
InChI: InChI=1S/C23H22Cl2N2O3/c1-12(28)27-17-5-4-6-18(29)21(17)26-16-10-23(2,3)11-19(30)20(16)22(27)14-8-7-13(24)9-15(14)25/h4-9,22,26,29H,10-11H2,1-3H3/t22-/m0/s1
InChIKey: JJTPPGUNMJMPLY-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)N1c2cccc(c2NC3=C(C1c4ccc(cc4Cl)Cl)C(=O)CC(C3)(C)C)O
CACTVS 3.341CC(=O)N1[CH](c2ccc(Cl)cc2Cl)C3=C(CC(C)(C)CC3=O)Nc4c(O)cccc14
CACTVS 3.341CC(=O)N1[C@@H](c2ccc(Cl)cc2Cl)C3=C(CC(C)(C)CC3=O)Nc4c(O)cccc14
OpenEye OEToolkits 1.5.0CC(=O)N1c2cccc(c2NC3=C([C@@H]1c4ccc(cc4Cl)Cl)C(=O)CC(C3)(C)C)O
ACDLabs 10.04Clc1ccc(c(Cl)c1)C3C4=C(Nc2c(cccc2O)N3C(=O)C)CC(CC4=O)(C)C
Name:(11R)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
ChEMBL: CHEMBL466269
DrugBank: DB08747
ZINC: ZINC000040395712
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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