SEQ2FUN

BioLiP

PDB CCD ID: A1CKC
Number of entries in BioLiP: 1
Chemical formula: C16 H13 Cl N4 O3
InChI: InChI=1S/C16H13ClN4O3/c17-10-3-1-2-9(6-10)12(7-13(22)23)21-16(24)14-11-4-5-18-15(11)20-8-19-14/h1-6,8,12H,7H2,(H,21,24)(H,22,23)(H,18,19,20)/t12-/m0/s1
InChIKey: CWLLZKUWCFZUGJ-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)C[C@H](NC(=O)c1ncnc2[nH]ccc12)c3cccc(Cl)c3
ACDLabs 14.52Clc1cccc(c1)C(CC(=O)O)NC(=O)c1ncnc2[NH]ccc12
OpenEye OEToolkits 3.1.0.0c1cc(cc(c1)Cl)[C@H](CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2
CACTVS 3.385OC(=O)C[CH](NC(=O)c1ncnc2[nH]ccc12)c3cccc(Cl)c3
OpenEye OEToolkits 3.1.0.0c1cc(cc(c1)Cl)C(CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2
Name:(3S)-3-(3-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).