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BioLiP

PDB CCD ID: H9Z
Number of entries in BioLiP: 1
Chemical formula: C29 H29 N7 O
InChI: InChI=1S/C29H29N7O/c1-35-12-3-4-21(18-35)34-29(37)23-7-9-30-17-26(23)33-22-15-24(28-25(16-22)31-10-11-32-28)20-6-5-19-8-13-36(2)27(19)14-20/h5-11,13-17,21,33H,3-4,12,18H2,1-2H3,(H,34,37)/t21-/m0/s1
InChIKey: CZIVVJNETCQZQP-NRFANRHFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCC[CH](C1)NC(=O)c2ccncc2Nc3cc4nccnc4c(c3)c5ccc6ccn(C)c6c5
CACTVS 3.385CN1CCC[C@@H](C1)NC(=O)c2ccncc2Nc3cc4nccnc4c(c3)c5ccc6ccn(C)c6c5
OpenEye OEToolkits 2.0.6Cn1ccc2c1cc(cc2)c3cc(cc4c3nccn4)Nc5cnccc5C(=O)N[C@H]6CCCN(C6)C
OpenEye OEToolkits 2.0.6Cn1ccc2c1cc(cc2)c3cc(cc4c3nccn4)Nc5cnccc5C(=O)NC6CCCN(C6)C
Name:3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-[(3~{S})-1-methylpiperidin-3-yl]pyridine-4-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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