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BioLiP

PDB CCD ID: Z76
Number of entries in BioLiP: 2
Chemical formula: C35 H42 F2 N4 O6 S
InChI: InChI=1S/C35H42F2N4O6S/c1-22-6-4-8-30(14-22)48(45,46)40-11-9-38-32(20-40)33(42)31(17-24-15-27(36)19-28(37)16-24)39-34(43)25-12-23(2)13-26(18-25)35(44)41-10-5-7-29(41)21-47-3/h4,6,8,12-16,18-19,29,31-33,38,42H,5,7,9-11,17,20-21H2,1-3H3,(H,39,43)/t29-,31+,32-,33+/m1/s1
InChIKey: CQQMWBPWYUPVOC-PPESYSCFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1cccc(c1)S(=O)(=O)[N@]2CCN[C@H](C2)[C@H]([C@H](Cc3cc(cc(c3)F)F)NC(=O)c4cc(cc(c4)C(=O)N5CCC[C@@H]5COC)C)O
CACTVS 3.352COC[CH]1CCCN1C(=O)c2cc(C)cc(c2)C(=O)N[CH](Cc3cc(F)cc(F)c3)[CH](O)[CH]4CN(CCN4)[S](=O)(=O)c5cccc(C)c5
CACTVS 3.352COC[C@H]1CCCN1C(=O)c2cc(C)cc(c2)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)[C@H]4CN(CCN4)[S](=O)(=O)c5cccc(C)c5
OpenEye OEToolkits 1.7.0Cc1cccc(c1)S(=O)(=O)N2CCNC(C2)C(C(Cc3cc(cc(c3)F)F)NC(=O)c4cc(cc(c4)C(=O)N5CCCC5COC)C)O
Name:N-[(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-{(2R)-4-[(3-methylphenyl)sulfonyl]piperazin-2-yl}ethyl]-3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-5-methylbenzamide
ChEMBL: CHEMBL1097342
ZINC: ZINC000049802648
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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