SEQ2FUN

BioLiP

PDB CCD ID: QRY
Number of entries in BioLiP: 1
Chemical formula: C24 H23 N3 O3 S
InChI: InChI=1S/C24H23N3O3S/c25-31(29,30)19-12-10-17(11-13-19)14-15-26-23(18-6-2-1-3-7-18)24(28)21-16-27-22-9-5-4-8-20(21)22/h1-13,16,23,26-27H,14-15H2,(H2,25,29,30)/t23-/m1/s1
InChIKey: GLJNFDHGTNKTJR-HSZRJFAPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(C(=O)c2c[nH]c3c2cccc3)NCCc4ccc(cc4)S(=O)(=O)N
CACTVS 3.385N[S](=O)(=O)c1ccc(CCN[CH](C(=O)c2c[nH]c3ccccc23)c4ccccc4)cc1
ACDLabs 12.01c1(ccc(S(N)(=O)=O)cc1)CCNC(c2ccccc2)C(c4cnc3ccccc34)=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@H](C(=O)c2c[nH]c3c2cccc3)NCCc4ccc(cc4)S(=O)(=O)N
CACTVS 3.385N[S](=O)(=O)c1ccc(CCN[C@@H](C(=O)c2c[nH]c3ccccc23)c4ccccc4)cc1
Name:4-(2-{[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]amino}ethyl)benzene-1-sulfonamide
ZINC: ZINC000022089605
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).