SEQ2FUN

BioLiP

PDB CCD ID: A1IO2
Number of entries in BioLiP: 2
Chemical formula: C17 H15 N5 O2
InChI: InChI=1S/C17H15N5O2/c23-17(24)14(7-10-8-19-13-4-2-1-3-11(10)13)22-16-12-5-6-18-15(12)20-9-21-16/h1-6,8-9,14,19H,7H2,(H,23,24)(H2,18,20,21,22)/t14-/m1/s1
InChIKey: NOYXATOHIUTWQW-CQSZACIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)[CH](Cc1c[nH]c2ccccc12)Nc3ncnc4[nH]ccc34
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)Nc3c4cc[nH]c4ncn3
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)Nc3c4cc[nH]c4ncn3
CACTVS 3.385OC(=O)[C@H](Cc1c[nH]c2ccccc12)Nc3ncnc4[nH]ccc34
Name:(2~{S})-3-(1~{H}-indol-3-yl)-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)propanoic acid
ChEMBL: CHEMBL5174869
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).