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BioLiP

PDB CCD ID: QEY
Number of entries in BioLiP: 1
Chemical formula: C30 H29 Cl F N7 O4
InChI: InChI=1S/C30H29ClFN7O4/c1-16-5-3-7-22(37-29(41)20-15-35-39(27(20)33)25-8-4-6-21(31)26(25)32)24-13-17(11-12-34-24)19-10-9-18(36-30(42)43-2)14-23(19)38-28(16)40/h4,6,8-16,22H,3,5,7,33H2,1-2H3,(H,36,42)(H,37,41)(H,38,40)/t16-,22+/m1/s1
InChIKey: FRTBNFJMPWNSKM-ZHRRBRCNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)Nc1ccc2c(NC(=O)[C@H](C)CCC[C@H](NC(=O)c3cnn(c3N)c4cccc(Cl)c4F)c5cc2ccn5)c1
CACTVS 3.385COC(=O)Nc1ccc2c(NC(=O)[CH](C)CCC[CH](NC(=O)c3cnn(c3N)c4cccc(Cl)c4F)c5cc2ccn5)c1
OpenEye OEToolkits 2.0.6C[C@@H]1CCC[C@@H](c2cc(ccn2)-c3ccc(cc3NC1=O)NC(=O)OC)NC(=O)c4cnn(c4N)c5cccc(c5F)Cl
OpenEye OEToolkits 2.0.6CC1CCCC(c2cc(ccn2)-c3ccc(cc3NC1=O)NC(=O)OC)NC(=O)c4cnn(c4N)c5cccc(c5F)Cl
ACDLabs 12.01C2(C(CCCC(c3cc(c1c(cc(cc1)NC(OC)=O)N2)ccn3)NC(=O)c5c(n(c4c(c(Cl)ccc4)F)nc5)N)C)=O
Name:methyl [(3R,7S)-7-{[5-amino-1-(3-chloro-2-fluorophenyl)-1H-pyrazole-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: CHEMBL4596993
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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