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BioLiP

PDB CCD ID: T9A
Number of entries in BioLiP: 1
Chemical formula: C23 H21 Br N2 O2 S
InChI: InChI=1S/C23H21BrN2O2S/c1-13-4-5-18-17(11-13)22(16-9-14(2)8-15(3)10-16)26(12-21(27)25-18)23(28)19-6-7-20(24)29-19/h4-11,22H,12H2,1-3H3,(H,25,27)/t22-/m1/s1
InChIKey: NIPTUMFVYBXSMZ-JOCHJYFZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc2NC(=O)CN([CH](c3cc(C)cc(C)c3)c2c1)C(=O)c4sc(Br)cc4
CACTVS 3.385Cc1ccc2NC(=O)CN([C@H](c3cc(C)cc(C)c3)c2c1)C(=O)c4sc(Br)cc4
ACDLabs 12.01c1c(C)cc(C)cc1C3c4cc(C)ccc4NC(CN3C(=O)c2ccc(s2)Br)=O
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)[C@H](N(CC(=O)N2)C(=O)c3ccc(s3)Br)c4cc(cc(c4)C)C
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)C(N(CC(=O)N2)C(=O)c3ccc(s3)Br)c4cc(cc(c4)C)C
Name:(5R)-4-(5-bromothiophene-2-carbonyl)-5-(3,5-dimethylphenyl)-7-methyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one
ChEMBL: CHEMBL5070897
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)(download the PDF file).
  • 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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