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BioLiP

PDB CCD ID: 2HW
Number of entries in BioLiP: 1
Chemical formula: C15 H19 N7 O
InChI: InChI=1S/C15H19N7O/c16-10-2-1-7-22(9-10)12-3-4-18-8-11(12)21-15(23)13-14(17)20-6-5-19-13/h3-6,8,10H,1-2,7,9,16H2,(H2,17,20)(H,21,23)/t10-/m0/s1
InChIKey: PKUDLMDWOHMCHC-JTQLQIEISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cncc(c1N2CCCC(C2)N)NC(=O)c3c(nccn3)N
CACTVS 3.385N[CH]1CCCN(C1)c2ccncc2NC(=O)c3nccnc3N
ACDLabs 12.01O=C(c1nccnc1N)Nc2cnccc2N3CCCC(N)C3
OpenEye OEToolkits 1.7.6c1cncc(c1N2CCC[C@@H](C2)N)NC(=O)c3c(nccn3)N
CACTVS 3.385N[C@H]1CCCN(C1)c2ccncc2NC(=O)c3nccnc3N
Name:3-amino-N-{4-[(3S)-3-aminopiperidin-1-yl]pyridin-3-yl}pyrazine-2-carboxamide
ChEMBL: CHEMBL3103857
ZINC: ZINC000095920930
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)(download the PDF file).
  • 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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