SEQ2FUN

BioLiP

PDB CCD ID: A1BVV
Number of entries in BioLiP: 1
Chemical formula: C23 H32 N4 O8 S
InChI: InChI=1S/C23H32N4O8S/c1-12(20(28)24-2)9-18(23(31)36(32,33)34)27-21(29)16(10-13-7-8-13)26-22(30)17-11-14-15(25-17)5-4-6-19(14)35-3/h4-6,11-13,16,18,23,25,31H,7-10H2,1-3H3,(H,24,28)(H,26,30)(H,27,29)(H,32,33,34)/t12-,16-,18-,23-/m0/s1
InChIKey: LRZYSGDVBCJBRD-HGPWOKMFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)[CH](C)C[CH](NC(=O)[CH](CC1CC1)NC(=O)c2[nH]c3cccc(OC)c3c2)[CH](O)[S](O)(=O)=O
OpenEye OEToolkits 3.1.0.0C[C@@H](C[C@@H]([C@@H](O)S(=O)(=O)O)NC(=O)[C@H](CC1CC1)NC(=O)c2cc3c([nH]2)cccc3OC)C(=O)NC
ACDLabs 14.52CNC(=O)C(C)CC(NC(=O)C(CC1CC1)NC(=O)c1cc2c(cccc2OC)[NH]1)C(O)S(=O)(=O)O
OpenEye OEToolkits 3.1.0.0CC(CC(C(O)S(=O)(=O)O)NC(=O)C(CC1CC1)NC(=O)c2cc3c([nH]2)cccc3OC)C(=O)NC
CACTVS 3.385CNC(=O)[C@@H](C)C[C@H](NC(=O)[C@H](CC1CC1)NC(=O)c2[nH]c3cccc(OC)c3c2)[C@@H](O)[S](O)(=O)=O
Name:(1S,2S,4S)-2-{[3-cyclopropyl-N-(4-methoxy-1H-indole-2-carbonyl)-L-alanyl]amino}-1-hydroxy-4-methyl-5-(methylamino)-5-oxopentane-1-sulfonic 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).