SEQ2FUN

BioLiP

PDB CCD ID: A1CJ8
Number of entries in BioLiP: 2
Chemical formula: C15 H13 N5 O3
InChI: InChI=1S/C15H13N5O3/c21-12(22)6-11(9-2-1-4-16-7-9)20-15(23)13-10-3-5-17-14(10)19-8-18-13/h1-5,7-8,11H,6H2,(H,20,23)(H,21,22)(H,17,18,19)/t11-/m0/s1
InChIKey: SAVGAKXOTNOFDA-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cc(cnc1)C(CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2
OpenEye OEToolkits 3.1.0.0c1cc(cnc1)[C@H](CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2
ACDLabs 14.52O=C(O)CC(NC(=O)c1ncnc2[NH]ccc12)c1cccnc1
CACTVS 3.385OC(=O)C[CH](NC(=O)c1ncnc2[nH]ccc12)c3cccnc3
CACTVS 3.385OC(=O)C[C@H](NC(=O)c1ncnc2[nH]ccc12)c3cccnc3
Name:(3S)-3-(pyridin-3-yl)-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).