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BioLiP

PDB CCD ID: Z1B
Number of entries in BioLiP: 3
Chemical formula: C39 H49 F2 N5 O9 S
InChI: InChI=1S/C39H49F2N5O9S/c1-38(2,3)33(44-37(50)55-39(4,5)6)36(49)46-21-24(18-30(46)35(48)43-29(20-32(40)41)34(47)45-56(51,52)25-14-15-25)54-31-19-27(22-11-9-8-10-12-22)42-28-17-23(53-7)13-16-26(28)31/h8-13,16-17,19,24-25,29-30,32-33H,14-15,18,20-21H2,1-7H3,(H,43,48)(H,44,50)(H,45,47)/t24-,29+,30+,33-/m1/s1
InChIKey: LGOOHMFDMLUYDW-RXAGJDKHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C)C(C(=O)N1CC(CC1C(=O)NC(CC(F)F)C(=O)NS(=O)(=O)C2CC2)Oc3cc(nc4c3ccc(c4)OC)c5ccccc5)NC(=O)OC(C)(C)C
ACDLabs 12.01C4(Oc3c1c(cc(cc1)OC)nc(c2ccccc2)c3)CN(C(C4)C(=O)NC(C(NS(C5CC5)(=O)=O)=O)CC(F)F)C(C(NC(=O)OC(C)(C)C)C(C)(C)C)=O
CACTVS 3.385COc1ccc2c(O[CH]3C[CH](N(C3)C(=O)[CH](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[CH](CC(F)F)C(=O)N[S](=O)(=O)C4CC4)cc(nc2c1)c5ccccc5
CACTVS 3.385COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@H](CC(F)F)C(=O)N[S](=O)(=O)C4CC4)cc(nc2c1)c5ccccc5
OpenEye OEToolkits 2.0.6CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NS(=O)(=O)C2CC2)Oc3cc(nc4c3ccc(c4)OC)c5ccccc5)NC(=O)OC(C)(C)C
Name:N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(2S)-1-[(cyclopropylsulfonyl)amino]-4,4-difluoro-1-oxobutan-2-yl}-4-[(7-methoxy-2-phenylquinolin-4-yl)oxy]-L-prolinamide
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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