SEQ2FUN

BioLiP

PDB CCD ID: A1CJ4
Number of entries in BioLiP: 1
Chemical formula: C17 H16 N4 O3
InChI: InChI=1S/C17H16N4O3/c1-17(9-13(22)23,11-5-3-2-4-6-11)21-16(24)14-12-7-8-18-15(12)20-10-19-14/h2-8,10H,9H2,1H3,(H,21,24)(H,22,23)(H,18,19,20)/t17-/m1/s1
InChIKey: WMPCAEILPCSLHO-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC(CC(=O)O)(c1ccccc1)NC(=O)c2c3cc[nH]c3ncn2
CACTVS 3.385C[C@](CC(O)=O)(NC(=O)c1ncnc2[nH]ccc12)c3ccccc3
ACDLabs 14.52O=C(O)CC(C)(NC(=O)c1ncnc2[NH]ccc12)c1ccccc1
OpenEye OEToolkits 3.1.0.0C[C@@](CC(=O)O)(c1ccccc1)NC(=O)c2c3cc[nH]c3ncn2
CACTVS 3.385C[C](CC(O)=O)(NC(=O)c1ncnc2[nH]ccc12)c3ccccc3
Name:(3R)-3-phenyl-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]butanoic 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).