SEQ2FUN

BioLiP

PDB CCD ID: XNT
Number of entries in BioLiP: 1
Chemical formula: C27 H27 Cl N2 O5 S
InChI: InChI=1S/C27H27ClN2O5S/c1-16(35-20-10-6-17(7-11-20)12-13-29)21-4-3-5-22-24(26(27(31)32)30-25(21)22)18-8-9-19(23(28)14-18)15-36(2,33)34/h3-11,14,16,30H,12-13,15,29H2,1-2H3,(H,31,32)/t16-/m0/s1
InChIKey: YNXHCVHXBOQWOI-INIZCTEOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](Oc1ccc(CCN)cc1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(Cl)c4
OpenEye OEToolkits 2.0.7C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)Cl)CS(=O)(=O)C)C(=O)O)Oc4ccc(cc4)CCN
CACTVS 3.385C[C@H](Oc1ccc(CCN)cc1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(Cl)c4
OpenEye OEToolkits 2.0.7CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)Cl)CS(=O)(=O)C)C(=O)O)Oc4ccc(cc4)CCN
Name:7-[(1~{S})-1-[4-(2-azanylethyl)phenoxy]ethyl]-3-[3-chloranyl-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).