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BioLiP

PDB CCD ID: NWT
Number of entries in BioLiP: 14
Chemical formula: C39 H52 F2 N6 O8
InChI: InChI=1S/C39H52F2N6O8/c1-4-5-6-7-13-33(48)43-28(19-25-17-26(40)20-27(41)18-25)34(49)44-29-22-55-39(54)32-16-23(2)21-47(32)36(51)24(3)42-35(50)30-11-8-9-14-45(30)38(53)31-12-10-15-46(31)37(29)52/h7,13,17-18,20,23-24,28-32H,4-6,8-12,14-16,19,21-22H2,1-3H3,(H,42,50)(H,43,48)(H,44,49)/t23-,24+,28+,29+,30+,31+,32+/m1/s1
InChIKey: BAEUBYUDIYWBPI-CSGPBTBZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCC=CC(=O)NC(Cc1cc(cc(c1)F)F)C(=O)NC2COC(=O)C3CC(CN3C(=O)C(NC(=O)C4CCCCN4C(=O)C5CCCN5C2=O)C)C
CACTVS 3.385CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]4CCCCN4C(=O)[C@@H]5CCCN5C2=O
OpenEye OEToolkits 2.0.7CCCC/C=C/C(=O)N[C@@H](Cc1cc(cc(c1)F)F)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC(=O)[C@@H]4CCCCN4C(=O)[C@@H]5CCCN5C2=O)C)C
CACTVS 3.385CCCCC=CC(=O)N[CH](Cc1cc(F)cc(F)c1)C(=O)N[CH]2COC(=O)[CH]3C[CH](C)CN3C(=O)[CH](C)NC(=O)[CH]4CCCCN4C(=O)[CH]5CCCN5C2=O
Name:N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]heptanamide
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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