SEQ2FUN

BioLiP

PDB CCD ID: A1IRS
Number of entries in BioLiP: 1
Chemical formula: C26 H32 N4 O4 S
InChI: InChI=1S/C26H32N4O4S/c27-13-7-6-12-21(29-25(32)23(35)14-17-8-2-1-3-9-17)24(31)30-22(26(33)34)15-18-16-28-20-11-5-4-10-19(18)20/h1-5,8-11,16,21-23,28,35H,6-7,12-15,27H2,(H,29,32)(H,30,31)(H,33,34)/t21-,22-,23-/m0/s1
InChIKey: HDYXNOIOUJSIFC-VABKMULXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(C(=O)NC(CCCCN)C(=O)NC(Cc2c[nH]c3c2cccc3)C(=O)O)S
CACTVS 3.385NCCCC[CH](NC(=O)[CH](S)Cc1ccccc1)C(=O)N[CH](Cc2c[nH]c3ccccc23)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)O)S
CACTVS 3.385NCCCC[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O
Name:(2~{S})-2-[[(2~{S})-6-azanyl-2-[[(2~{S})-3-phenyl-2-sulfanyl-propanoyl]amino]hexanoyl]amino]-3-(1~{H}-indol-3-yl)propanoic 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).