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BioLiP

PDB CCD ID: 58C
Number of entries in BioLiP: 3
Chemical formula: C21 H21 N5 O2
InChI: InChI=1S/C21H21N5O2/c27-15-5-7-16(8-6-15)28-19-3-1-2-13-11-22-21(26-20(13)19)25-14-4-9-17-18(10-14)24-12-23-17/h1-4,9-12,15-16,27H,5-8H2,(H,23,24)(H,22,25,26)/t15-,16+
InChIKey: FYWRWBSYRGSWIQ-IYBDPMFKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc2cnc(nc2c(c1)OC3CCC(CC3)O)Nc4ccc5c(c4)nc[nH]5
CACTVS 3.385O[CH]1CC[CH](CC1)Oc2cccc3cnc(Nc4ccc5[nH]cnc5c4)nc23
ACDLabs 12.01c12cccc(c1nc(nc2)Nc4ccc3c(ncn3)c4)OC5CCC(CC5)O
CACTVS 3.385O[C@H]1CC[C@H](CC1)Oc2cccc3cnc(Nc4ccc5[nH]cnc5c4)nc23
Name:cis-4-{[2-(1H-benzimidazol-5-ylamino)quinazolin-8-yl]oxy}cyclohexanol
ChEMBL: CHEMBL4776173
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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