SEQ2FUN

BioLiP

PDB CCD ID: A1BW6
Number of entries in BioLiP: 1
Chemical formula: C24 H25 F2 N7 O4 S
InChI: InChI=1S/C24H25F2N7O4S/c1-2-19(34)29-14-5-3-13(4-6-14)17-11-12-18(25)20(21(17)26)22(35)33-23(27)31-24(32-33)30-15-7-9-16(10-8-15)38(28,36)37/h2,7-14H,1,3-6H2,(H,29,34)(H2,28,36,37)(H3,27,30,31,32)/t13-,14-
InChIKey: VCGXFVJENSAIDN-HDJSIYSDSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52O=C(c1c(F)ccc(C2CCC(NC(=O)C=C)CC2)c1F)n1nc(Nc2ccc(cc2)S(N)(=O)=O)nc1N
CACTVS 3.385Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)c3c(F)ccc([CH]4CC[CH](CC4)NC(=O)C=C)c3F
CACTVS 3.385Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)c3c(F)ccc([C@@H]4CC[C@H](CC4)NC(=O)C=C)c3F
OpenEye OEToolkits 3.1.0.0C=CC(=O)NC1CCC(CC1)c2ccc(c(c2F)C(=O)n3c(nc(n3)Nc4ccc(cc4)S(=O)(=O)N)N)F
Name:N-[(1r,4r)-4-{3-[5-amino-3-(4-sulfamoylanilino)-1H-1,2,4-triazole-1-carbonyl]-2,4-difluorophenyl}cyclohexyl]prop-2-enamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).