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BioLiP

PDB CCD ID: 4O3
Number of entries in BioLiP: 1
Chemical formula: C20 H16 F N3 O2
InChI: InChI=1S/C20H16FN3O2/c21-13-7-5-12(6-8-13)10-23-16-4-2-1-3-14(16)15-9-17-19(25)22-20(26)24(17)11-18(15)23/h1-8,17H,9-11H2,(H,22,25,26)/t17-/m0/s1
InChIKey: LRGAZQBFSHLAGN-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c3c(n2Cc4ccc(cc4)F)CN5[C@@H](C3)C(=O)NC5=O
CACTVS 3.385Fc1ccc(Cn2c3CN4[C@@H](Cc3c5ccccc25)C(=O)NC4=O)cc1
ACDLabs 12.01C2N5C(=O)NC(=O)C5Cc3c1ccccc1n(c23)Cc4ccc(cc4)F
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c3c(n2Cc4ccc(cc4)F)CN5C(C3)C(=O)NC5=O
CACTVS 3.385Fc1ccc(Cn2c3CN4[CH](Cc3c5ccccc25)C(=O)NC4=O)cc1
Name:(11aS)-6-(4-fluorobenzyl)-5,6,11,11a-tetrahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indole-1,3(2H)-dione
ZINC: ZINC000263620716
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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