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BioLiP

PDB CCD ID: 1B8
Number of entries in BioLiP: 1
Chemical formula: C21 H20 Br Cl N4 O2 S
InChI: InChI=1S/C21H20BrClN4O2S/c1-21(2)7-11-5-13(23)3-4-14(11)19(27-21)26-17(20(28)29)6-15-16(10-30-18(15)22)12-8-24-25-9-12/h3-5,8-10,17H,6-7H2,1-2H3,(H,24,25)(H,26,27)(H,28,29)/t17-/m0/s1
InChIKey: DZVYKFXCGGLAAX-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC1(C)Cc2cc(Cl)ccc2C(=N1)N[C@@H](Cc3c(Br)scc3c4c[nH]nc4)C(O)=O
OpenEye OEToolkits 1.7.6CC1(Cc2cc(ccc2C(=N1)NC(Cc3c(csc3Br)c4c[nH]nc4)C(=O)O)Cl)C
CACTVS 3.370CC1(C)Cc2cc(Cl)ccc2C(=N1)N[CH](Cc3c(Br)scc3c4c[nH]nc4)C(O)=O
ACDLabs 12.01Brc1scc(c1CC(NC3=NC(C)(C)Cc2cc(Cl)ccc23)C(=O)O)c4cnnc4
OpenEye OEToolkits 1.7.6CC1(Cc2cc(ccc2C(=N1)N[C@@H](Cc3c(csc3Br)c4c[nH]nc4)C(=O)O)Cl)C
Name:3-[2-bromo-4-(1H-pyrazol-4-yl)thiophen-3-yl]-N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-alanine
ZINC: ZINC000098207937
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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