SEQ2FUN

BioLiP

PDB CCD ID: ATK
Number of entries in BioLiP: 1
Chemical formula: C22 H22 N6 O2
InChI: InChI=1S/C22H22N6O2/c29-22(30)9-15-7-8-27(14-15)20-12-23-13-21(26-20)28-19-10-18(6-5-16(19)11-24-28)25-17-3-1-2-4-17/h5-8,10-14,17,25H,1-4,9H2,(H,29,30)
InChIKey: YQTMYRNBXJDYDN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC(=O)Cc1ccn(c1)c2cncc(n2)n3ncc4ccc(NC5CCCC5)cc34
OpenEye OEToolkits 1.7.0c1cc2cnn(c2cc1NC3CCCC3)c4cncc(n4)n5ccc(c5)CC(=O)O
ACDLabs 12.01O=C(O)Cc1ccn(c1)c2nc(cnc2)n4ncc3ccc(cc34)NC5CCCC5
Name:(1-{6-[6-(cyclopentylamino)-1H-indazol-1-yl]pyrazin-2-yl}-1H-pyrrol-3-yl)acetic acid
ChEMBL: CHEMBL2048144
ZINC: ZINC000043169397
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).