SEQ2FUN

BioLiP

PDB CCD ID: A1CKK
Number of entries in BioLiP: 2
Chemical formula: C16 H13 Cl N4 O3
InChI: InChI=1S/C16H13ClN4O3/c17-16-20-13(10-6-7-18-14(10)21-16)15(24)19-11(8-12(22)23)9-4-2-1-3-5-9/h1-7,11H,8H2,(H,19,24)(H,22,23)(H,18,20,21)/t11-/m0/s1
InChIKey: XAHBKMQEQUARBH-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)C(CC(=O)O)NC(=O)c2c3cc[nH]c3nc(n2)Cl
CACTVS 3.385OC(=O)C[CH](NC(=O)c1nc(Cl)nc2[nH]ccc12)c3ccccc3
ACDLabs 14.52O=C(O)CC(NC(=O)c1nc(Cl)nc2[NH]ccc12)c1ccccc1
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)[C@H](CC(=O)O)NC(=O)c2c3cc[nH]c3nc(n2)Cl
CACTVS 3.385OC(=O)C[C@H](NC(=O)c1nc(Cl)nc2[nH]ccc12)c3ccccc3
Name:(3S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]-3-phenylpropanoic 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).