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BioLiP

PDB CCD ID: 1B7
Number of entries in BioLiP: 1
Chemical formula: C21 H25 Cl N2 O2 S
InChI: InChI=1S/C21H25ClN2O2S/c1-4-5-13-11-27-12-15(13)9-18(20(25)26)23-19-17-7-6-16(22)8-14(17)10-21(2,3)24-19/h6-8,11-12,18H,4-5,9-10H2,1-3H3,(H,23,24)(H,25,26)/t18-/m0/s1
InChIKey: SFUUSYIYAKSHRW-SFHVURJKSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C(NC1=NC(C)(C)Cc2cc(Cl)ccc12)Cc3c(csc3)CCC
OpenEye OEToolkits 1.7.6CCCc1cscc1CC(C(=O)O)NC2=NC(Cc3c2ccc(c3)Cl)(C)C
CACTVS 3.370CCCc1cscc1C[C@H](NC2=NC(C)(C)Cc3cc(Cl)ccc23)C(O)=O
OpenEye OEToolkits 1.7.6CCCc1cscc1C[C@@H](C(=O)O)NC2=NC(Cc3c2ccc(c3)Cl)(C)C
CACTVS 3.370CCCc1cscc1C[CH](NC2=NC(C)(C)Cc3cc(Cl)ccc23)C(O)=O
Name:N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-(4-propylthiophen-3-yl)-L-alanine
ZINC: ZINC000095921212
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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