SEQ2FUN

BioLiP

PDB CCD ID: A1CJ7
Number of entries in BioLiP: 1
Chemical formula: C16 H13 Cl N4 O3
InChI: InChI=1S/C16H13ClN4O3/c17-11-4-2-1-3-9(11)12(7-13(22)23)21-16(24)14-10-5-6-18-15(10)20-8-19-14/h1-6,8,12H,7H2,(H,21,24)(H,22,23)(H,18,19,20)/t12-/m0/s1
InChIKey: NDNYZXRFPQQRBS-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1ccc(c(c1)C(CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2)Cl
ACDLabs 14.52Clc1ccccc1C(CC(=O)O)NC(=O)c1ncnc2[NH]ccc12
CACTVS 3.385OC(=O)C[CH](NC(=O)c1ncnc2[nH]ccc12)c3ccccc3Cl
OpenEye OEToolkits 3.1.0.0c1ccc(c(c1)[C@H](CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2)Cl
CACTVS 3.385OC(=O)C[C@H](NC(=O)c1ncnc2[nH]ccc12)c3ccccc3Cl
Name:(3S)-3-(2-chlorophenyl)-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).