SEQ2FUN

BioLiP

PDB CCD ID: A1CKF
Number of entries in BioLiP: 2
Chemical formula: C17 H16 N4 O3
InChI: InChI=1S/C17H16N4O3/c1-10-19-15(12-7-8-18-16(12)20-10)17(24)21-13(9-14(22)23)11-5-3-2-4-6-11/h2-8,13H,9H2,1H3,(H,21,24)(H,22,23)(H,18,19,20)/t13-/m0/s1
InChIKey: GGAMLCHYIQGMOI-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1nc(c2cc[nH]c2n1)C(=O)NC(CC(=O)O)c3ccccc3
CACTVS 3.385Cc1nc2[nH]ccc2c(n1)C(=O)N[C@@H](CC(O)=O)c3ccccc3
CACTVS 3.385Cc1nc2[nH]ccc2c(n1)C(=O)N[CH](CC(O)=O)c3ccccc3
ACDLabs 14.52O=C(O)CC(NC(=O)c1nc(C)nc2[NH]ccc12)c1ccccc1
OpenEye OEToolkits 3.1.0.0Cc1nc(c2cc[nH]c2n1)C(=O)N[C@@H](CC(=O)O)c3ccccc3
Name:(3S)-3-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]-3-phenylpropanoic 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).