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BioLiP

PDB CCD ID: LIQ
Number of entries in BioLiP: 1
Chemical formula: C33 H42 F2 N4 O5 S
InChI: InChI=1S/C33H42F2N4O5S/c1-3-5-6-13-45(43,44)22-30(39-32(41)26-11-8-12-36-20-26)33(42)38-29(17-25-15-27(34)18-28(35)16-25)31(40)21-37-19-24-10-7-9-23(4-2)14-24/h7-12,14-16,18,20,29-31,37,40H,3-6,13,17,19,21-22H2,1-2H3,(H,38,42)(H,39,41)/t29-,30+,31+/m0/s1
InChIKey: IOTPZWJUHSYLHJ-OJDZSJEKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCC[S](=O)(=O)C[CH](NC(=O)c1cccnc1)C(=O)N[CH](Cc2cc(F)cc(F)c2)[CH](O)CNCc3cccc(CC)c3
ACDLabs 10.04O=C(NC(C(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNCc2cccc(c2)CC)CS(=O)(=O)CCCCC)c3cccnc3
OpenEye OEToolkits 1.5.0CCCCCS(=O)(=O)CC(C(=O)NC(Cc1cc(cc(c1)F)F)C(CNCc2cccc(c2)CC)O)NC(=O)c3cccnc3
OpenEye OEToolkits 1.5.0CCCCCS(=O)(=O)C[C@H](C(=O)N[C@@H](Cc1cc(cc(c1)F)F)[C@@H](CNCc2cccc(c2)CC)O)NC(=O)c3cccnc3
CACTVS 3.341CCCCC[S](=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc3cccc(CC)c3
Name:N-{(1S)-2-({(1S,2R)-1-(3,5-DIFLUOROBENZYL)-3-[(3-ETHYLBENZYL)AMINO]-2-HYDROXYPROPYL}AMINO)-2-OXO-1-[(PENTYLSULFONYL)METHYL]ETHYL}NICOTINAMIDE
ZINC: ZINC000024814419
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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