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BioLiP

PDB CCD ID: 100
Number of entries in BioLiP: 1
Chemical formula: C12 H8 Cl N5 O2
InChI: InChI=1S/C12H8ClN5O2/c13-6-1-2-9-7(3-6)8(5-14-9)10(19)4-11(20)12-15-17-18-16-12/h1-5,14,20H,(H,15,16,17,18)/b11-4-
InChIKey: LKVXXMOMTRBUQI-WCIBSUBMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.5c1cc2c(cc1Cl)c(c[nH]2)C(=O)C=C(c3n[nH]nn3)O
CACTVS 3.385OC(=CC(=O)c1c[nH]c2ccc(Cl)cc12)c3n[nH]nn3
CACTVS 3.385OC(=C\C(=O)c1c[nH]c2ccc(Cl)cc12)/c3n[nH]nn3
OpenEye OEToolkits 1.7.5c1cc2c(cc1Cl)c(c[nH]2)C(=O)/C=C(/c3n[nH]nn3)\O
ACDLabs 10.04Clc1cc2c(cc1)ncc2C(=O)\C=C(/O)c3nnnn3
Name:1-(5-CHLOROINDOL-3-YL)-3-HYDROXY-3-(2H-TETRAZOL-5-YL)-PROPENONE
ChEMBL: CHEMBL473489
DrugBank: DB03118
ZINC: ZINC000101610947
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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