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BioLiP Library

PDB CCD ID: 9ZM
Number of entries in BioLiP: 1
Chemical formula: C31 H26 Cl F N10 O4
InChI: InChI=1S/C31H26ClFN10O4/c1-47-31(46)37-20-4-6-21-24(13-20)38-29(45)11-8-23-22(33)7-5-19(36-23)14-25(30-34-15-26(21)40-30)39-28(44)10-2-17-12-18(32)3-9-27(17)43-16-35-41-42-43/h2-7,9-10,12-13,15-16,25H,8,11,14H2,1H3,(H,34,40)(H,37,46)(H,38,45)(H,39,44)/b10-2+/t25-/m0/s1
InChIKey: RMPNNJSYICOFTF-PRQZJMEUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COC(=O)Nc1ccc-2c(c1)NC(=O)CCc3c(ccc(n3)C[C@@H](c4[nH]cc2n4)NC(=O)/C=C/c5cc(ccc5n6cnnn6)Cl)F
ACDLabs 12.01n6cn(c1c(cc(Cl)cc1)[C@H]=[C@H]C(NC4c2nc(cn2)c3c(cc(cc3)NC(OC)=O)NC(CCc5nc(C4)ccc5F)=O)=O)nn6
OpenEye OEToolkits 2.0.6COC(=O)Nc1ccc-2c(c1)NC(=O)CCc3c(ccc(n3)CC(c4[nH]cc2n4)NC(=O)C=Cc5cc(ccc5n6cnnn6)Cl)F
CACTVS 3.385COC(=O)Nc1ccc2c(NC(=O)CCc3nc(C[CH](NC(=O)C=Cc4cc(Cl)ccc4n5cnnn5)c6[nH]cc2n6)ccc3F)c1
CACTVS 3.385COC(=O)Nc1ccc2c(NC(=O)CCc3nc(C[C@H](NC(=O)/C=C/c4cc(Cl)ccc4n5cnnn5)c6[nH]cc2n6)ccc3F)c1
Name:methyl [(11S)-11-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-6-fluoro-2-oxo-1,3,4,10,11,13-hexahydro-2H-5,9:15,12-di(azeno)-1,13-benzodiazacycloheptadecin-18-yl]carbamate
ChEMBL: CHEMBL4096251
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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