SEQ2FUN

BioLiP

PDB CCD ID: 1BE
Number of entries in BioLiP: 1
Chemical formula: C24 H27 Cl N4 O2 S
InChI: InChI=1S/C24H27ClN4O2S/c1-4-5-21-18(19(13-32-21)15-11-26-27-12-15)9-20(23(30)31)28-22-17-7-6-16(25)8-14(17)10-24(2,3)29-22/h6-8,11-13,20H,4-5,9-10H2,1-3H3,(H,26,27)(H,28,29)(H,30,31)/t20-/m0/s1
InChIKey: GZLUSHWHRPZJDJ-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C(NC2=NC(C)(C)Cc1cc(Cl)ccc12)Cc4c(scc4c3cnnc3)CCC
OpenEye OEToolkits 1.7.6CCCc1c(c(cs1)c2c[nH]nc2)C[C@@H](C(=O)O)NC3=NC(Cc4c3ccc(c4)Cl)(C)C
CACTVS 3.370CCCc1scc(c1C[C@H](NC2=NC(C)(C)Cc3cc(Cl)ccc23)C(O)=O)c4c[nH]nc4
OpenEye OEToolkits 1.7.6CCCc1c(c(cs1)c2c[nH]nc2)CC(C(=O)O)NC3=NC(Cc4c3ccc(c4)Cl)(C)C
CACTVS 3.370CCCc1scc(c1C[CH](NC2=NC(C)(C)Cc3cc(Cl)ccc23)C(O)=O)c4c[nH]nc4
Name:N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]-L-alanine
ZINC: ZINC000095921209
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).