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BioLiP

PDB CCD ID: JG7
Number of entries in BioLiP: 2
Chemical formula: C26 H33 Cl F3 N5 O4 S
InChI: InChI=1S/C26H33ClF3N5O4S/c1-2-33-9-11-34(12-10-33)17-3-4-21(19(27)13-17)40(38,39)18-14-20(22(36)32-24(16-31)5-6-24)35(15-18)23(37)25(7-8-25)26(28,29)30/h3-4,13,16,18,20,31H,2,5-12,14-15H2,1H3,(H,32,36)/b31-16+/t18-,20+/m1/s1
InChIKey: XSYZXEOMVXQXMI-DJQPUNJJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN1CCN(CC1)c2ccc(c(Cl)c2)[S](=O)(=O)[CH]3C[CH](N(C3)C(=O)C4(CC4)C(F)(F)F)C(=O)NC5(CC5)C=N
OpenEye OEToolkits 1.9.2CCN1CCN(CC1)c2ccc(c(c2)Cl)S(=O)(=O)C3CC(N(C3)C(=O)C4(CC4)C(F)(F)F)C(=O)NC5(CC5)C=N
OpenEye OEToolkits 1.9.2[H]/N=C/C1(CC1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C3(CC3)C(F)(F)F)S(=O)(=O)c4ccc(cc4Cl)N5CCN(CC5)CC
CACTVS 3.385CCN1CCN(CC1)c2ccc(c(Cl)c2)[S](=O)(=O)[C@@H]3C[C@H](N(C3)C(=O)C4(CC4)C(F)(F)F)C(=O)NC5(CC5)C=N
ACDLabs 12.01FC(F)(F)C5(C(=O)N2C(C(=O)NC1(C=[N@H])CC1)CC(C2)S(=O)(=O)c4ccc(N3CCN(CC)CC3)cc4Cl)CC5
Name:(2S,4R)-4-[2-chloranyl-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(trifluoromethyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide
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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