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BioLiP

PDB CCD ID: GYB
Number of entries in BioLiP: 6
Chemical formula: C19 H19 Br N4 O3
InChI: InChI=1S/C19H19BrN4O3/c1-10-5-12-7-16-17(27-9-26-16)8-13(12)18(23-24(10)19(25)22-2)11-3-4-15(21)14(20)6-11/h3-4,6-8,10H,5,9,21H2,1-2H3,(H,22,25)/t10-/m1/s1
InChIKey: OZUDBWJNUXUTGY-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@H]1Cc2cc3c(cc2C(=NN1C(=O)NC)c4ccc(c(c4)Br)N)OCO3
OpenEye OEToolkits 2.0.6CC1Cc2cc3c(cc2C(=NN1C(=O)NC)c4ccc(c(c4)Br)N)OCO3
CACTVS 3.385CNC(=O)N1N=C(c2ccc(N)c(Br)c2)c3cc4OCOc4cc3C[CH]1C
CACTVS 3.385CNC(=O)N1N=C(c2ccc(N)c(Br)c2)c3cc4OCOc4cc3C[C@H]1C
ACDLabs 12.01CNC(N3C(Cc2cc1OCOc1cc2C(=N3)c4cc(Br)c(cc4)N)C)=O
Name:(8R)-5-(4-amino-3-bromophenyl)-N,8-dimethyl-8,9-dihydro-2H,7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide
ZINC: ZINC000584905609
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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