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BioLiP

PDB CCD ID: 4OR
Number of entries in BioLiP: 4
Chemical formula: C24 H29 Cl F N5 O
InChI: InChI=1S/C24H29ClFN5O/c1-5-31-20-8-6-15(25)12-18(20)22(28-19-13-16(26)7-9-21(19)31)27-17-10-11-30(14-17)23(32)29-24(2,3)4/h6-9,12-13,17H,5,10-11,14H2,1-4H3,(H,27,28)(H,29,32)/t17-/m0/s1
InChIKey: NIVBGOGCJSMNMG-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCN1c2ccc(cc2C(=Nc3c1ccc(c3)F)N[C@H]4CCN(C4)C(=O)NC(C)(C)C)Cl
ACDLabs 12.01C(C)N3c1ccc(cc1N=C(c2c3ccc(c2)Cl)NC4CN(CC4)C(=O)NC(C)(C)C)F
OpenEye OEToolkits 1.9.2CCN1c2ccc(cc2C(=Nc3c1ccc(c3)F)NC4CCN(C4)C(=O)NC(C)(C)C)Cl
CACTVS 3.385CCN1c2ccc(F)cc2N=C(N[CH]3CCN(C3)C(=O)NC(C)(C)C)c4cc(Cl)ccc14
CACTVS 3.385CCN1c2ccc(F)cc2N=C(N[C@H]3CCN(C3)C(=O)NC(C)(C)C)c4cc(Cl)ccc14
Name:(S)-N-(tert-butyl)-3-((2-chloro-5-ethyl-8-fluoro-dibenzodiazepin-11-yl)amino)pyrrolidine-1-carboxamide
ChEMBL: CHEMBL3609371
ZINC: ZINC000263620793
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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