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BioLiP

PDB CCD ID: 5E6
Number of entries in BioLiP: 1
Chemical formula: C22 H23 N7
InChI: InChI=1S/C22H23N7/c23-15-5-1-6-16(10-15)26-21-8-2-7-18(27-21)22-17-11-19(14-4-3-9-24-12-14)25-13-20(17)28-29-22/h2-4,7-9,11-13,15-16H,1,5-6,10,23H2,(H,26,27)(H,28,29)/t15-,16-/m0/s1
InChIKey: FWMVELRLCYRLLJ-HOTGVXAUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[C@H]1CCC[C@@H](C1)Nc2cccc(n2)c3n[nH]c4cnc(cc34)c5cccnc5
CACTVS 3.385N[CH]1CCC[CH](C1)Nc2cccc(n2)c3n[nH]c4cnc(cc34)c5cccnc5
ACDLabs 12.01C1CCC(N)CC1Nc2cccc(n2)c5c4cc(c3cccnc3)ncc4nn5
OpenEye OEToolkits 1.9.2c1cc(nc(c1)NC2CCCC(C2)N)c3c4cc(ncc4[nH]n3)c5cccnc5
OpenEye OEToolkits 1.9.2c1cc(nc(c1)N[C@H]2CCC[C@@H](C2)N)c3c4cc(ncc4[nH]n3)c5cccnc5
Name:(1S,3S)-N-{6-[5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]pyridin-2-yl}cyclohexane-1,3-diamine
ChEMBL: CHEMBL3903896
ZINC: ZINC000205245815
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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