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BioLiP Library

PDB CCD ID: SWP
Number of entries in BioLiP: 1
Chemical formula: C31 H29 Cl F2 N4 O4
InChI: InChI=1S/C31H29ClF2N4O4/c1-17-4-3-5-26(38-13-11-19(15-27(38)39)28-23(33)9-8-22(32)29(28)34)25-14-18(10-12-35-25)21-7-6-20(36-31(41)42-2)16-24(21)37-30(17)40/h6-10,12,14-17,26H,3-5,11,13H2,1-2H3,(H,36,41)(H,37,40)/t17-,26+/m1/s1
InChIKey: AXXYATYQRMPQSN-QUGAMOGWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CCCC(c2cc(ccn2)-c3ccc(cc3NC1=O)NC(=O)OC)N4CCC(=CC4=O)c5c(ccc(c5F)Cl)F
OpenEye OEToolkits 2.0.7C[C@@H]1CCC[C@@H](c2cc(ccn2)-c3ccc(cc3NC1=O)NC(=O)OC)N4CCC(=CC4=O)c5c(ccc(c5F)Cl)F
CACTVS 3.385COC(=O)Nc1ccc2c(NC(=O)[CH](C)CCC[CH](N3CCC(=CC3=O)c4c(F)ccc(Cl)c4F)c5cc2ccn5)c1
CACTVS 3.385COC(=O)Nc1ccc2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c4c(F)ccc(Cl)c4F)c5cc2ccn5)c1
Name:methyl ((10R,14S)-14-(4-(3-chloro-2,6-difluorophenyl)-6-oxo-3,6-dihydro- 1(2h)-pyridinyl)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.0~2,7~]nonadeca- 1(19),2,4,6,15,17-hexaen-5-yl)carbamate
ChEMBL: CHEMBL4638245
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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