SEQ2FUN

BioLiP

PDB CCD ID: A1CKE
Number of entries in BioLiP: 1
Chemical formula: C17 H16 N4 O3
InChI: InChI=1S/C17H16N4O3/c1-10-8-18-16-14(10)15(19-9-20-16)17(24)21-12(7-13(22)23)11-5-3-2-4-6-11/h2-6,8-9,12H,7H2,1H3,(H,21,24)(H,22,23)(H,18,19,20)/t12-/m0/s1
InChIKey: LPHYGEJETNSAFW-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1c[nH]c2ncnc(C(=O)N[CH](CC(O)=O)c3ccccc3)c12
OpenEye OEToolkits 3.1.0.0Cc1c[nH]c2c1c(ncn2)C(=O)NC(CC(=O)O)c3ccccc3
ACDLabs 14.52O=C(O)CC(NC(=O)c1ncnc2[NH]cc(C)c12)c1ccccc1
OpenEye OEToolkits 3.1.0.0Cc1c[nH]c2c1c(ncn2)C(=O)N[C@@H](CC(=O)O)c3ccccc3
CACTVS 3.385Cc1c[nH]c2ncnc(C(=O)N[C@@H](CC(O)=O)c3ccccc3)c12
Name:(3S)-3-[(5-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).