SEQ2FUN

BioLiP

PDB CCD ID: A1AKZ
Number of entries in BioLiP: 1
Chemical formula: C17 H17 N5 O5 S
InChI: InChI=1S/C17H17N5O5S/c1-28(26,27)22-11-4-2-3-10(7-11)13(8-14(23)24)21-17(25)15-12-5-6-18-16(12)20-9-19-15/h2-7,9,13,22H,8H2,1H3,(H,21,25)(H,23,24)(H,18,19,20)/t13-/m0/s1
InChIKey: SSZRKFQGEKLBHY-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)Nc1cccc(c1)[CH](CC(O)=O)NC(=O)c2ncnc3[nH]ccc23
ACDLabs 12.01CS(=O)(=O)Nc1cccc(c1)C(CC(=O)O)NC(=O)c1ncnc2[NH]ccc12
OpenEye OEToolkits 2.0.7CS(=O)(=O)Nc1cccc(c1)C(CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2
OpenEye OEToolkits 2.0.7CS(=O)(=O)Nc1cccc(c1)[C@@H](CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2
CACTVS 3.385C[S](=O)(=O)Nc1cccc(c1)[C@@H](CC(O)=O)NC(=O)c2ncnc3[nH]ccc23
Name:(3S)-3-[3-(methanesulfonamido)phenyl]-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]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).