SEQ2FUN

BioLiP

PDB CCD ID: A1CJ3
Number of entries in BioLiP: 1
Chemical formula: C17 H16 N4 O3
InChI: InChI=1S/C17H16N4O3/c1-10-2-4-11(5-3-10)13(8-14(22)23)21-17(24)15-12-6-7-18-16(12)20-9-19-15/h2-7,9,13H,8H2,1H3,(H,21,24)(H,22,23)(H,18,19,20)/t13-/m0/s1
InChIKey: TXPLYWXNXJKSIH-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1ccc(cc1)[C@H](CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2
ACDLabs 14.52Cc1ccc(cc1)C(CC(=O)O)NC(=O)c1ncnc2[NH]ccc12
OpenEye OEToolkits 3.1.0.0Cc1ccc(cc1)C(CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2
CACTVS 3.385Cc1ccc(cc1)[C@H](CC(O)=O)NC(=O)c2ncnc3[nH]ccc23
CACTVS 3.385Cc1ccc(cc1)[CH](CC(O)=O)NC(=O)c2ncnc3[nH]ccc23
Name:(3S)-3-(4-methylphenyl)-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).