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BioLiP

PDB CCD ID: WG0
Number of entries in BioLiP: 0
Chemical formula: C19 H17 Cl N4 O2 S
InChI: InChI=1S/C19H17ClN4O2S/c1-9-10(2)27-19-16(9)17(12-4-6-13(20)7-5-12)21-14(8-15(25)26)18-23-22-11(3)24(18)19/h4-7,14H,8H2,1-3H3,(H,25,26)/t14-/m0/s1
InChIKey: LJOSBOOJFIRCSO-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)O)c4ccc(cc4)Cl)C
ACDLabs 12.01O=C(O)CC1N=C(c2ccc(Cl)cc2)c2c(C)c(C)sc2n2c(C)nnc21
CACTVS 3.385Cc1sc2n3c(C)nnc3[C@H](CC(O)=O)N=C(c4ccc(Cl)cc4)c2c1C
OpenEye OEToolkits 2.0.7Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)O)c4ccc(cc4)Cl)C
CACTVS 3.385Cc1sc2n3c(C)nnc3[CH](CC(O)=O)N=C(c4ccc(Cl)cc4)c2c1C
Name:[(6S,10P)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid
ChEMBL: CHEMBL4787328
ZINC: ZINC000114744785
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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