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BioLiP

PDB CCD ID: 1KO
Number of entries in BioLiP: 1
Chemical formula: C18 H19 Cl N6 O
InChI: InChI=1S/C18H19ClN6O/c19-12-5-3-11(4-6-12)15-10-25-17(24-15)14(9-22-18(25)16(20)26)23-13-2-1-7-21-8-13/h3-6,9-10,13,21,23H,1-2,7-8H2,(H2,20,26)/t13-/m0/s1
InChIKey: VUQDZGWRLHHYTB-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1c2cn3c(n2)c(cnc3C(=O)N)NC4CCCNC4)Cl
CACTVS 3.370NC(=O)c1ncc(N[C@H]2CCCNC2)c3nc(cn13)c4ccc(Cl)cc4
CACTVS 3.370NC(=O)c1ncc(N[CH]2CCCNC2)c3nc(cn13)c4ccc(Cl)cc4
OpenEye OEToolkits 1.7.6c1cc(ccc1c2cn3c(n2)c(cnc3C(=O)N)N[C@H]4CCCNC4)Cl
ACDLabs 12.01Clc4ccc(c1nc2c(cnc(C(=O)N)n2c1)NC3CCCNC3)cc4
Name:2-(4-chlorophenyl)-8-[(3S)-piperidin-3-ylamino]imidazo[1,2-c]pyrimidine-5-carboxamide
ChEMBL: CHEMBL2381611
ZINC: ZINC000095920753
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).
  • 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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