SEQ2FUN

BioLiP

PDB CCD ID: YUZ
Number of entries in BioLiP: 1
Chemical formula: C25 H27 F N4 O4 S
InChI: InChI=1S/C25H27FN4O4S/c1-15(18-12-28-30(13-18)10-4-9-27)19-5-3-6-20-22(24(25(31)32)29-23(19)20)16-7-8-17(21(26)11-16)14-35(2,33)34/h3,5-8,11-13,15,29H,4,9-10,14,27H2,1-2H3,(H,31,32)/t15-/m1/s1
InChIKey: YERTVEMSYIMXQP-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H](c1cnn(CCCN)c1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4
OpenEye OEToolkits 2.0.7CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)c4cnn(c4)CCCN
OpenEye OEToolkits 2.0.7C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)c4cnn(c4)CCCN
CACTVS 3.385C[CH](c1cnn(CCCN)c1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4
Name:7-[(1~{S})-1-[1-(3-azanylpropyl)pyrazol-4-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
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).