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BioLiP

PDB CCD ID: 6BN
Number of entries in BioLiP: 8
Chemical formula: C26 H31 Cl2 N3 O5
InChI: InChI=1S/C26H31Cl2N3O5/c1-4-16-11-14(2)29-24(33)19(16)13-31-10-7-18-20(27)12-21(23(28)22(18)26(31)35)36-17-5-8-30(9-6-17)25(34)15(3)32/h11-12,15,17,32H,4-10,13H2,1-3H3,(H,29,33)/t15-/m1/s1
InChIKey: KBXFBLWYHFRQAH-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c12c(cc(c(c1C(=O)N(CC2)CC3=C(C=C(C)NC3=O)CC)Cl)OC4CCN(CC4)C(=O)C(O)C)Cl
OpenEye OEToolkits 2.0.4CCC1=C(C(=O)NC(=C1)C)CN2CCc3c(cc(c(c3C2=O)Cl)OC4CCN(CC4)C(=O)C(C)O)Cl
CACTVS 3.385CCC1=C(CN2CCc3c(Cl)cc(OC4CCN(CC4)C(=O)[C@@H](C)O)c(Cl)c3C2=O)C(=O)NC(=C1)C
OpenEye OEToolkits 2.0.4CCC1=C(C(=O)NC(=C1)C)CN2CCc3c(cc(c(c3C2=O)Cl)OC4CCN(CC4)C(=O)[C@@H](C)O)Cl
CACTVS 3.385CCC1=C(CN2CCc3c(Cl)cc(OC4CCN(CC4)C(=O)[CH](C)O)c(Cl)c3C2=O)C(=O)NC(=C1)C
Name:5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-({1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl}oxy)-3,4-dihydroisoquinolin-1(2H)-one
ZINC: ZINC000584904732
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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