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BioLiP

PDB CCD ID: QEV
Number of entries in BioLiP: 1
Chemical formula: C31 H30 Cl F N6 O4
InChI: InChI=1S/C31H30ClFN6O4/c1-17-6-4-8-23(37-30(41)28-18(2)39(16-35-28)26-9-5-7-22(32)27(26)33)25-14-19(12-13-34-25)21-11-10-20(36-31(42)43-3)15-24(21)38-29(17)40/h5,7,9-17,23H,4,6,8H2,1-3H3,(H,36,42)(H,37,41)(H,38,40)/t17-,23+/m1/s1
InChIKey: REWLFHBRHNXKCO-HXOBKFHXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c(ncn1c2cccc(c2F)Cl)C(=O)NC3CCCC(C(=O)Nc4cc(ccc4-c5ccnc3c5)NC(=O)OC)C
ACDLabs 12.01C2(C(CCCC(c3cc(c1c(cc(cc1)NC(OC)=O)N2)ccn3)NC(=O)c5c(n(c4c(c(Cl)ccc4)F)cn5)C)C)=O
CACTVS 3.385COC(=O)Nc1ccc2c(NC(=O)[C@H](C)CCC[C@H](NC(=O)c3ncn(c3C)c4cccc(Cl)c4F)c5cc2ccn5)c1
OpenEye OEToolkits 2.0.6Cc1c(ncn1c2cccc(c2F)Cl)C(=O)N[C@H]3CCC[C@H](C(=O)Nc4cc(ccc4-c5ccnc3c5)NC(=O)OC)C
CACTVS 3.385COC(=O)Nc1ccc2c(NC(=O)[CH](C)CCC[CH](NC(=O)c3ncn(c3C)c4cccc(Cl)c4F)c5cc2ccn5)c1
Name:methyl [(3R,7S)-7-{[1-(3-chloro-2-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate
ChEMBL: CHEMBL4595560
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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