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BioLiP

PDB CCD ID: 1BS
Number of entries in BioLiP: 1
Chemical formula: C26 H24 Cl N5 O
InChI: InChI=1S/C26H24ClN5O/c1-26(2)14-17-13-18(27)8-9-19(17)23(32-26)30-22(12-16-6-4-3-5-7-16)24-29-21-10-11-28-15-20(21)25(33)31-24/h3-11,13,15,22H,12,14H2,1-2H3,(H,30,32)(H,29,31,33)/t22-/m0/s1
InChIKey: DQYKHJYAOKSEPD-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1(Cc2cc(ccc2C(=N1)NC(Cc3ccccc3)C4=NC(=O)c5cnccc5N4)Cl)C
ACDLabs 12.01Clc1cc2c(cc1)C(=NC(C)(C)C2)NC(C4=NC(=O)c3cnccc3N4)Cc5ccccc5
OpenEye OEToolkits 1.7.6CC1(Cc2cc(ccc2C(=N1)N[C@@H](Cc3ccccc3)C4=NC(=O)c5cnccc5N4)Cl)C
CACTVS 3.370CC1(C)Cc2cc(Cl)ccc2C(=N1)N[CH](Cc3ccccc3)C4=NC(=O)c5cnccc5N4
CACTVS 3.370CC1(C)Cc2cc(Cl)ccc2C(=N1)N[C@@H](Cc3ccccc3)C4=NC(=O)c5cnccc5N4
Name:2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}pyrido[4,3-d]pyrimidin-4(1H)-one
ChEMBL: CHEMBL2346800
ZINC: ZINC000095603900
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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