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BioLiP

PDB CCD ID: 9X2
Number of entries in BioLiP: 1
Chemical formula: C26 H33 N7 O3
InChI: InChI=1S/C26H33N7O3/c34-24(21-6-3-9-27-21)30-16-17-7-12-33(13-8-17)26(36)32-23-22(28-10-11-29-23)25(35)31-20-14-18-4-1-2-5-19(18)15-20/h1-2,4-5,10-11,17,20-21,27H,3,6-9,12-16H2,(H,30,34)(H,31,35)(H,29,32,36)/t21-/m0/s1
InChIKey: QNPSQJVBCHAUGT-NRFANRHFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CC(C2)NC(=O)c3c(nccn3)NC(=O)N4CCC(CC4)CNC(=O)C5CCCN5
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CC(C2)NC(=O)c3c(nccn3)NC(=O)N4CCC(CC4)CNC(=O)[C@@H]5CCCN5
CACTVS 3.385O=C(NCC1CCN(CC1)C(=O)Nc2nccnc2C(=O)NC3Cc4ccccc4C3)[CH]5CCCN5
CACTVS 3.385O=C(NCC1CCN(CC1)C(=O)Nc2nccnc2C(=O)NC3Cc4ccccc4C3)[C@@H]5CCCN5
Name:~{N}-(2,3-dihydro-1~{H}-inden-2-yl)-3-[[4-[[[(2~{S})-pyrrolidin-2-yl]carbonylamino]methyl]piperidin-1-yl]carbonylamino]pyrazine-2-carboxamide
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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