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BioLiP

PDB CCD ID: 7Z2
Number of entries in BioLiP: 4
Chemical formula: C31 H31 N7 O2
InChI: InChI=1S/C31H31N7O2/c32-13-1-2-16-38-30(39)27(25-5-3-7-28-26(25)6-4-14-34-28)17-29(36-38)21-8-10-24(11-9-21)35-31(40)37-19-22-12-15-33-18-23(22)20-37/h3-12,14-15,18,27H,1-2,13,16-17,19-20,32H2,(H,35,40)/t27-/m1/s1
InChIKey: NJFRNKQNKJTDFZ-HHHXNRCGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c2cccnc2c1)C3CC(=NN(C3=O)CCCCN)c4ccc(cc4)NC(=O)N5Cc6ccncc6C5
CACTVS 3.385NCCCCN1N=C(C[CH](C1=O)c2cccc3ncccc23)c4ccc(NC(=O)N5Cc6ccncc6C5)cc4
CACTVS 3.385NCCCCN1N=C(C[C@@H](C1=O)c2cccc3ncccc23)c4ccc(NC(=O)N5Cc6ccncc6C5)cc4
OpenEye OEToolkits 2.0.7c1cc(c2cccnc2c1)[C@H]3CC(=NN(C3=O)CCCCN)c4ccc(cc4)NC(=O)N5Cc6ccncc6C5
Name:N-[4-[(5R)-1-(4-azanylbutyl)-6-oxidanylidene-5-quinolin-5-yl-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-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)(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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