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BioLiP

PDB CCD ID: 4O2
Number of entries in BioLiP: 4
Chemical formula: C23 H20 F N3 O4
InChI: InChI=1S/C23H20FN3O4/c24-15-7-5-14(6-8-15)12-26-18-4-2-1-3-16(18)17-11-19-22(30)25(10-9-21(28)29)23(31)27(19)13-20(17)26/h1-8,19H,9-13H2,(H,28,29)/t19-/m0/s1
InChIKey: FARUMNUOOCOIFR-IBGZPJMESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(CC(O)=O)N5C(=O)C1N(Cc3c(C1)c2ccccc2n3Cc4ccc(cc4)F)C5=O
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c3c(n2Cc4ccc(cc4)F)CN5C(C3)C(=O)N(C5=O)CCC(=O)O
CACTVS 3.385OC(=O)CCN1C(=O)[C@@H]2Cc3c(CN2C1=O)n(Cc4ccc(F)cc4)c5ccccc35
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c3c(n2Cc4ccc(cc4)F)CN5[C@@H](C3)C(=O)N(C5=O)CCC(=O)O
CACTVS 3.385OC(=O)CCN1C(=O)[CH]2Cc3c(CN2C1=O)n(Cc4ccc(F)cc4)c5ccccc35
Name:3-[(11aS)-6-(4-fluorobenzyl)-1,3-dioxo-5,6,11,11a-tetrahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indol-2(3H)-yl]propanoic acid
ZINC: ZINC000263620401
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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