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BioLiP

PDB CCD ID: Y9N
Number of entries in BioLiP: 2
Chemical formula: C38 H40 F2 N6 O5 S
InChI: InChI=1S/C38H40F2N6O5S/c1-24(2)22-46(52(49,50)32-11-9-31(51-4)10-12-32)23-36(47)35(18-26-16-29(39)20-30(40)17-26)43-37(48)27-8-7-25(3)34(19-27)45-38-42-15-13-33(44-38)28-6-5-14-41-21-28/h5-17,19-21,24,35-36,47H,18,22-23H2,1-4H3,(H,43,48)(H,42,44,45)/t35-,36+/m0/s1
InChIKey: PNZPHOMXHONUJG-MPQUPPDSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2cc(F)cc(F)c2)NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3
OpenEye OEToolkits 2.0.7Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)C(=O)NC(Cc4cc(cc(c4)F)F)C(CN(CC(C)C)S(=O)(=O)c5ccc(cc5)OC)O
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3
ACDLabs 12.01COc1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1cc(Nc2nc(ccn2)c2cccnc2)c(C)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)C(=O)N[C@@H](Cc4cc(cc(c4)F)F)[C@@H](CN(CC(C)C)S(=O)(=O)c5ccc(cc5)OC)O
Name:N-{(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]butan-2-yl}-4-methyl-3-{[(4M)-4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzamide
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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