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BioLiP Library

PDB CCD ID: A1AKF
Number of entries in BioLiP: 1
Chemical formula: C16 H13 F N4 O3
InChI: InChI=1S/C16H13FN4O3/c17-10-3-1-9(2-4-10)12(7-13(22)23)21-16(24)14-11-5-6-18-15(11)20-8-19-14/h1-6,8,12H,7H2,(H,21,24)(H,22,23)(H,18,19,20)/t12-/m1/s1
InChIKey: XQKDBXAKZGIFNS-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)C[C@@H](NC(=O)c1ncnc2[nH]ccc12)c3ccc(F)cc3
OpenEye OEToolkits 2.0.7c1cc(ccc1[C@@H](CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2)F
ACDLabs 12.01Fc1ccc(cc1)C(CC(=O)O)NC(=O)c1ncnc2[NH]ccc12
CACTVS 3.385OC(=O)C[CH](NC(=O)c1ncnc2[nH]ccc12)c3ccc(F)cc3
OpenEye OEToolkits 2.0.7c1cc(ccc1C(CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2)F
Name:(3R)-3-(4-fluorophenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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