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BioLiP

PDB CCD ID: 2QX
Number of entries in BioLiP: 2
Chemical formula: C44 H54 F N5 O4
InChI: InChI=1S/C44H54FN5O4/c1-54-44(53)48-29-35(26-32-25-34-15-8-9-17-40(34)47-28-32)37-27-31(20-23-38(37)45)12-5-2-4-11-30-18-21-36(22-19-30)49-42(51)41(33-13-6-3-7-14-33)50-24-10-16-39(46)43(50)52/h8-9,15,17-23,25,27-28,33,35,39,41H,2-7,10-14,16,24,26,29,46H2,1H3,(H,48,53)(H,49,51)/t35-,39+,41+/m1/s1
InChIKey: SDVPSGCYRLUZSS-WXSHXSFMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)NC[CH](Cc1cnc2ccccc2c1)c3cc(CCCCCc4ccc(NC(=O)[CH](C5CCCCC5)N6CCC[CH](N)C6=O)cc4)ccc3F
CACTVS 3.385COC(=O)NC[C@@H](Cc1cnc2ccccc2c1)c3cc(CCCCCc4ccc(NC(=O)[C@H](C5CCCCC5)N6CCC[C@H](N)C6=O)cc4)ccc3F
ACDLabs 12.01O=C(OC)NCC(c1c(F)ccc(c1)CCCCCc2ccc(cc2)NC(=O)C(N3C(=O)C(N)CCC3)C4CCCCC4)Cc5cc6ccccc6nc5
OpenEye OEToolkits 1.9.2COC(=O)NCC(Cc1cc2ccccc2nc1)c3cc(ccc3F)CCCCCc4ccc(cc4)NC(=O)C(C5CCCCC5)N6CCCC(C6=O)N
OpenEye OEToolkits 1.9.2COC(=O)NC[C@@H](Cc1cc2ccccc2nc1)c3cc(ccc3F)CCCCCc4ccc(cc4)NC(=O)[C@H](C5CCCCC5)N6CCC[C@@H](C6=O)N
Name:methyl [(2S)-2-(5-{5-[4-({(2S)-2-[(3S)-3-amino-2-oxopiperidin-1-yl]-2-cyclohexylacetyl}amino)phenyl]pentyl}-2-fluorophenyl)-3-(quinolin-3-yl)propyl]carbamate
ZINC: ZINC000230583478
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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