SEQ2FUN

BioLiP

PDB CCD ID: 1BF
Number of entries in BioLiP: 1
Chemical formula: C21 H21 Cl N4 O2 S
InChI: InChI=1S/C21H21ClN4O2S/c1-21(2)7-12-5-15(22)3-4-16(12)19(26-21)25-18(20(27)28)6-13-10-29-11-17(13)14-8-23-24-9-14/h3-5,8-11,18H,6-7H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)/t18-/m0/s1
InChIKey: ASNJXTHXWLJRAC-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1(Cc2cc(ccc2C(=N1)NC(Cc3cscc3c4c[nH]nc4)C(=O)O)Cl)C
CACTVS 3.370CC1(C)Cc2cc(Cl)ccc2C(=N1)N[CH](Cc3cscc3c4c[nH]nc4)C(O)=O
CACTVS 3.370CC1(C)Cc2cc(Cl)ccc2C(=N1)N[C@@H](Cc3cscc3c4c[nH]nc4)C(O)=O
ACDLabs 12.01O=C(O)C(NC2=NC(C)(C)Cc1cc(Cl)ccc12)Cc4cscc4c3cnnc3
OpenEye OEToolkits 1.7.6CC1(Cc2cc(ccc2C(=N1)N[C@@H](Cc3cscc3c4c[nH]nc4)C(=O)O)Cl)C
Name:N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-[4-(1H-pyrazol-4-yl)thiophen-3-yl]-L-alanine
ZINC: ZINC000095921047
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).