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BioLiP Library

PDB CCD ID: A0S
Number of entries in BioLiP: 1
Chemical formula: C21 H16 Br F N2 O3
InChI: InChI=1S/C21H16BrFN2O3/c1-12-2-7-16-15(10-12)20(13-3-5-14(23)6-4-13)25(11-19(26)24-16)21(27)17-8-9-18(22)28-17/h2-10,20H,11H2,1H3,(H,24,26)/t20-/m1/s1
InChIKey: IPHKQIFYQWJQAB-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1)[C@H](N(CC(=O)N2)C(=O)c3ccc(o3)Br)c4ccc(cc4)F
CACTVS 3.385Cc1ccc2NC(=O)CN([C@H](c3ccc(F)cc3)c2c1)C(=O)c4oc(Br)cc4
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1)C(N(CC(=O)N2)C(=O)c3ccc(o3)Br)c4ccc(cc4)F
ACDLabs 12.01c14c(C(N(CC(=O)N1)C(c2ccc(Br)o2)=O)c3ccc(cc3)F)cc(cc4)C
CACTVS 3.385Cc1ccc2NC(=O)CN([CH](c3ccc(F)cc3)c2c1)C(=O)c4oc(Br)cc4
Name:(5R)-4-(5-bromofuran-2-carbonyl)-5-(4-fluorophenyl)-7-methyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one
ChEMBL: CHEMBL5084397
ZINC: ZINC000003660381
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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