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BioLiP

PDB CCD ID: O20
Number of entries in BioLiP: 1
Chemical formula: C36 H46 Cl N3 O3
InChI: InChI=1S/C36H46ClN3O3/c1-23-9-8-10-30(37)29(23)22-39-16-13-25-19-26(11-12-27(25)21-39)28-20-38-24(2)31(33(34(41)42)43-35(3,4)5)32(28)40-17-14-36(6,7)15-18-40/h8-12,19-20,33H,13-18,21-22H2,1-7H3,(H,41,42)/t33-/m0/s1
InChIKey: KETKYQCQNXUIQX-XIFFEERXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cccc(c1CN2CCc3cc(ccc3C2)c4cnc(c(c4N5CCC(CC5)(C)C)C(C(=O)O)OC(C)(C)C)C)Cl
CACTVS 3.385Cc1cccc(Cl)c1CN2CCc3cc(ccc3C2)c4cnc(C)c([CH](OC(C)(C)C)C(O)=O)c4N5CCC(C)(C)CC5
CACTVS 3.385Cc1cccc(Cl)c1CN2CCc3cc(ccc3C2)c4cnc(C)c([C@H](OC(C)(C)C)C(O)=O)c4N5CCC(C)(C)CC5
OpenEye OEToolkits 2.0.7Cc1cccc(c1CN2CCc3cc(ccc3C2)c4cnc(c(c4N5CCC(CC5)(C)C)[C@@H](C(=O)O)OC(C)(C)C)C)Cl
ACDLabs 12.01O=C(O)C(OC(C)(C)C)c1c(N2CCC(C)(C)CC2)c(cnc1C)c1ccc2CN(CCc2c1)Cc1c(C)cccc1Cl
Name:(2S)-tert-butoxy[(5M)-5-{2-[(2-chloro-6-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl}-4-(4,4-dimethylpiperidin-1-yl)-2-methylpyridin-3-yl]acetic acid
ChEMBL: CHEMBL5177043
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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