SEQ2FUN

BioLiP

PDB CCD ID: A1BV4
Number of entries in BioLiP: 1
Chemical formula: C21 H21 N7 O2 S
InChI: InChI=1S/C21H21N7O2S/c1-11-2-4-16(12-3-5-17-14(6-12)24-10-31-17)28(9-11)21(30)20(29)26-15-8-23-19(22)13-7-25-27-18(13)15/h3,5-8,10-11,16H,2,4,9H2,1H3,(H2,22,23)(H,25,27)(H,26,29)/t11-,16+/m0/s1
InChIKey: JVFAOCFMASFRKM-MEDUHNTESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1CC[CH](N(C1)C(=O)C(=O)Nc2cnc(N)c3cn[nH]c23)c4ccc5scnc5c4
CACTVS 3.385C[C@H]1CC[C@@H](N(C1)C(=O)C(=O)Nc2cnc(N)c3cn[nH]c23)c4ccc5scnc5c4
OpenEye OEToolkits 3.1.0.0C[C@H]1CC[C@@H](N(C1)C(=O)C(=O)Nc2cnc(c3c2[nH]nc3)N)c4ccc5c(c4)ncs5
ACDLabs 14.52Nc1ncc(NC(=O)C(=O)N2CC(C)CCC2c2cc3ncsc3cc2)c2[NH]ncc21
OpenEye OEToolkits 3.1.0.0CC1CCC(N(C1)C(=O)C(=O)Nc2cnc(c3c2[nH]nc3)N)c4ccc5c(c4)ncs5
Name:N-(4-amino-1H-pyrazolo[4,3-c]pyridin-7-yl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide
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).