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BioLiP

PDB CCD ID: XSB
Number of entries in BioLiP: 1
Chemical formula: C26 H25 F4 N7 O4 S
InChI: InChI=1S/C26H25F4N7O4S/c1-15-32-34-37(33-15)14-17-8-20(26(28,29)30)4-2-16(17)3-7-24(38)35-10-18-12-36(13-19(18)11-35)25(39)22-6-5-21(9-23(22)27)42(31,40)41/h2-9,18-19H,10-14H2,1H3,(H2,31,40,41)
InChIKey: VROGQIVBHYOIKB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1nnn(Cc2cc(ccc2/C=C/C(=O)N3C[C@@H]4CN(C[C@H]4C3)C(=O)c5ccc(cc5F)[S](N)(=O)=O)C(F)(F)F)n1
OpenEye OEToolkits 2.0.7Cc1nnn(n1)Cc2cc(ccc2C=CC(=O)N3CC4CN(CC4C3)C(=O)c5ccc(cc5F)S(=O)(=O)N)C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1nnn(n1)Cc2cc(ccc2/C=C/C(=O)N3C[C@@H]4CN(C[C@H]4C3)C(=O)c5ccc(cc5F)S(=O)(=O)N)C(F)(F)F
ACDLabs 12.01NS(=O)(=O)c1ccc(c(F)c1)C(=O)N1CC2CN(CC2C1)C(=O)/C=C/c1ccc(cc1Cn1nc(C)nn1)C(F)(F)F
CACTVS 3.385Cc1nnn(Cc2cc(ccc2C=CC(=O)N3C[CH]4CN(C[CH]4C3)C(=O)c5ccc(cc5F)[S](N)(=O)=O)C(F)(F)F)n1
Name:3-fluoro-4-[(3aR,6aS)-5-[(2E)-3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}prop-2-enoyl]hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carbonyl]benzene-1-sulfonamide
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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