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BioLiP

PDB CCD ID: A25
Number of entries in BioLiP: 1
Chemical formula: C16 H17 Cl N4 O3
InChI: InChI=1S/C16H17ClN4O3/c17-11-4-5-13-12(8-11)19-16(22)21-14-9-18-10-15(20-14)24-7-3-1-2-6-23-13/h4-5,8-10H,1-3,6-7H2,(H2,19,20,21,22)
InChIKey: JRSWWYITYIOHOP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(cc1Cl)NC(=O)Nc3cncc(n3)OCCCCCO2
CACTVS 3.341Clc1ccc2OCCCCCOc3cncc(NC(=O)Nc2c1)n3
ACDLabs 10.04Clc3cc2c(OCCCCCOc1nc(cnc1)NC(=O)N2)cc3
Name:18-CHLORO-11,12,13,14-TETRAHYDRO-1H,10H-8,4-(AZENO)-9,15,1,3,6-BENZODIOXATRIAZACYCLOHEPTADECIN-2-ONE;
7-CHLORO-11,17-DIOXA-2,4,20,22-TETRAAZA-TRICYCLO[16.3.1.0*5,10*]DOCOSA-1(22),5(10),6,8,18,20-HEXAEN-3-ONE
ChEMBL: CHEMBL223512
DrugBank: DB07311
ZINC: ZINC000014958160
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)(download the PDF file).
  • 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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