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BioLiP

PDB CCD ID: HAT
Number of entries in BioLiP: 1
Chemical formula: C28 H27 N7 O
InChI: InChI=1S/C28H27N7O/c1-34-11-7-20(17-34)33-28(36)22-5-8-29-16-25(22)32-21-14-23(27-24(15-21)30-9-10-31-27)19-4-3-18-6-12-35(2)26(18)13-19/h3-6,8-10,12-16,20,32H,7,11,17H2,1-2H3,(H,33,36)/t20-/m0/s1
InChIKey: JQYNBBAXGSXALE-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CC[C@@H](C1)NC(=O)c2ccncc2Nc3cc4nccnc4c(c3)c5ccc6ccn(C)c6c5
OpenEye OEToolkits 2.0.6Cn1ccc2c1cc(cc2)c3cc(cc4c3nccn4)Nc5cnccc5C(=O)NC6CCN(C6)C
CACTVS 3.385CN1CC[CH](C1)NC(=O)c2ccncc2Nc3cc4nccnc4c(c3)c5ccc6ccn(C)c6c5
OpenEye OEToolkits 2.0.6Cn1ccc2c1cc(cc2)c3cc(cc4c3nccn4)Nc5cnccc5C(=O)N[C@H]6CCN(C6)C
Name:3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-[(3~{S})-1-methylpyrrolidin-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)(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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