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BioLiP

PDB CCD ID: UF7
Number of entries in BioLiP: 3
Chemical formula: C29 H28 N6
InChI: InChI=1S/C29H28N6/c30-27-18-25(28-29(32-27)34-35-33-28)21(19-9-3-1-4-10-19)15-16-31-26-17-24(20-11-5-2-6-12-20)22-13-7-8-14-23(22)26/h1-14,18,21,24,26,31H,15-17H2,(H3,30,32,33,34,35)/t21-,24+,26+/m1/s1
InChIKey: PUZMDZNRNPQCRQ-DSBYRVASSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2CC(c3c2cccc3)NCCC(c4ccccc4)c5cc(nc6c5nn[nH]6)N
ACDLabs 12.01C3C(c1ccccc1)c2ccccc2C3NCCC(c4ccccc4)c5cc(N)nc6c5nnn6
CACTVS 3.385Nc1cc([CH](CCN[CH]2C[CH](c3ccccc3)c4ccccc24)c5ccccc5)c6nn[nH]c6n1
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@@H]2C[C@@H](c3c2cccc3)NCC[C@H](c4ccccc4)c5cc(nc6c5nn[nH]6)N
CACTVS 3.385Nc1cc([C@H](CCN[C@H]2C[C@@H](c3ccccc3)c4ccccc24)c5ccccc5)c6nn[nH]c6n1
Name:7-[(1R)-1-phenyl-3-{[(1S,3S)-3-phenyl-2,3-dihydro-1H-inden-1-yl]amino}propyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
ChEMBL: CHEMBL4747269
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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