SEQ2FUN

BioLiP

PDB CCD ID: A1CKL
Number of entries in BioLiP: 1
Chemical formula: C16 H14 N4 O3
InChI: InChI=1S/C16H14N4O3/c21-13(22)8-12(10-4-2-1-3-5-10)20-16(23)14-11-6-7-17-15(11)19-9-18-14/h1-7,9,12H,8H2,(H,20,23)(H,21,22)(H,17,18,19)/t12-/m0/s1
InChIKey: DSQVRPGBZMQFOG-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)[C@H](CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2
CACTVS 3.385OC(=O)C[C@H](NC(=O)c1ncnc2[nH]ccc12)c3ccccc3
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)C(CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2
CACTVS 3.385OC(=O)C[CH](NC(=O)c1ncnc2[nH]ccc12)c3ccccc3
ACDLabs 14.52O=C(O)CC(NC(=O)c1ncnc2[NH]ccc12)c1ccccc1
Name:(3S)-3-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).