SEQ2FUN

BioLiP

PDB CCD ID: DNV
Number of entries in BioLiP: 1
Chemical formula: C21 H19 Cl N4 O3
InChI: InChI=1S/C21H19ClN4O3/c1-26-10-9-24-18(26)7-11-29-20(13-4-2-3-5-15(13)22)17-12-16-19(25-17)14(21(27)28)6-8-23-16/h2-6,8-10,12,20,25H,7,11H2,1H3,(H,27,28)/t20-/m0/s1
InChIKey: ULBCSYUKODTPKF-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1ccnc1CCOC(c2ccccc2Cl)c3cc4c([nH]3)c(ccn4)C(=O)O
ACDLabs 12.01C(OC(c1c(cccc1)Cl)c2cc3c(n2)c(C(=O)O)ccn3)Cc4nccn4C
CACTVS 3.385Cn1ccnc1CCO[C@H](c2[nH]c3c(c2)nccc3C(O)=O)c4ccccc4Cl
OpenEye OEToolkits 2.0.6Cn1ccnc1CCO[C@@H](c2ccccc2Cl)c3cc4c([nH]3)c(ccn4)C(=O)O
CACTVS 3.385Cn1ccnc1CCO[CH](c2[nH]c3c(c2)nccc3C(O)=O)c4ccccc4Cl
Name:2-{(S)-(2-chlorophenyl)[2-(1-methyl-1H-imidazol-2-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
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).