SEQ2FUN

BioLiP

PDB CCD ID: A1CKH
Number of entries in BioLiP: 1
Chemical formula: C16 H14 N4 O4
InChI: InChI=1S/C16H14N4O4/c21-10-3-1-2-9(6-10)12(7-13(22)23)20-16(24)14-11-4-5-17-15(11)19-8-18-14/h1-6,8,12,21H,7H2,(H,20,24)(H,22,23)(H,17,18,19)/t12-/m1/s1
InChIKey: DWVIVBHPMUXUQD-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)C[CH](NC(=O)c1ncnc2[nH]ccc12)c3cccc(O)c3
OpenEye OEToolkits 3.1.0.0c1cc(cc(c1)O)[C@@H](CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2
ACDLabs 14.52Oc1cccc(c1)C(CC(=O)O)NC(=O)c1ncnc2[NH]ccc12
CACTVS 3.385OC(=O)C[C@@H](NC(=O)c1ncnc2[nH]ccc12)c3cccc(O)c3
OpenEye OEToolkits 3.1.0.0c1cc(cc(c1)O)C(CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2
Name:(3R)-3-(3-hydroxyphenyl)-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).