SEQ2FUN

BioLiP

PDB CCD ID: A1CJX
Number of entries in BioLiP: 1
Chemical formula: C17 H16 N4 O3
InChI: InChI=1S/C17H16N4O3/c1-10(17(23)24)13(11-5-3-2-4-6-11)21-16(22)14-12-7-8-18-15(12)20-9-19-14/h2-10,13H,1H3,(H,21,22)(H,23,24)(H,18,19,20)/t10-,13+/m1/s1
InChIKey: BMKUHSLLVIXDSE-MFKMUULPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H]([C@H](NC(=O)c1ncnc2[nH]ccc12)c3ccccc3)C(O)=O
OpenEye OEToolkits 3.1.0.0CC(C(c1ccccc1)NC(=O)c2c3cc[nH]c3ncn2)C(=O)O
ACDLabs 14.52O=C(O)C(C)C(NC(=O)c1ncnc2[NH]ccc12)c1ccccc1
OpenEye OEToolkits 3.1.0.0C[C@H]([C@@H](c1ccccc1)NC(=O)c2c3cc[nH]c3ncn2)C(=O)O
CACTVS 3.385C[CH]([CH](NC(=O)c1ncnc2[nH]ccc12)c3ccccc3)C(O)=O
Name:(2R,3S)-2-methyl-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).