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BioLiP

PDB CCD ID: YET
Number of entries in BioLiP: 2
Chemical formula: C23 H28 N6 O3
InChI: InChI=1S/C23H28N6O3/c1-16-12-17-13-18(7-8-20(17)32-16)26-23(25-15-24)27-19-6-2-3-11-29(22(19)31)14-21(30)28-9-4-5-10-28/h7-8,12-13,19H,2-6,9-11,14H2,1H3,(H2,25,26,27)/t19-/m0/s1
InChIKey: BQUXAJWDRCSKFN-IBGZPJMESA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C2N(CC(=O)N1CCCC1)CCCCC2NC(=N\c4cc3c(oc(c3)C)cc4)/NC#N
CACTVS 3.341Cc1oc2ccc(cc2c1)N=C(NC#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O
OpenEye OEToolkits 1.5.0Cc1cc2cc(ccc2o1)/N=C(/NC#N)\N[C@H]3CCCCN(C3=O)CC(=O)N4CCCC4
OpenEye OEToolkits 1.5.0Cc1cc2cc(ccc2o1)N=C(NC#N)NC3CCCCN(C3=O)CC(=O)N4CCCC4
CACTVS 3.341Cc1oc2ccc(cc2c1)N=C(NC#N)N[CH]3CCCCN(CC(=O)N4CCCC4)C3=O
Name:1-cyano-2-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
ChEMBL: CHEMBL551991
ZINC: ZINC000043019712
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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