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BioLiP Library

PDB CCD ID: MBM
Number of entries in BioLiP: 3
Chemical formula: C28 H32 N6 O4
InChI: InChI=1S/C28H32N6O4/c1-19-15-21-16-22(9-10-24(21)38-19)30-28(32-26(36)20-7-6-11-29-17-20)31-23-8-2-3-14-34(27(23)37)18-25(35)33-12-4-5-13-33/h6-7,9-11,15-17,23H,2-5,8,12-14,18H2,1H3,(H2,30,31,32,36)/t23-/m0/s1
InChIKey: GNYXHJVKEWBHAI-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352Cc1oc2ccc(cc2c1)N=C(N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c5cccnc5
ACDLabs 11.02O=C2N(CC(=O)N1CCCC1)CCCCC2N/C(=N\c4cc3c(oc(c3)C)cc4)NC(=O)c5cccnc5
OpenEye OEToolkits 1.7.0Cc1cc2cc(ccc2o1)N=C(NC3CCCCN(C3=O)CC(=O)N4CCCC4)NC(=O)c5cccnc5
OpenEye OEToolkits 1.7.0Cc1cc2cc(ccc2o1)/N=C(\N[C@H]3CCCCN(C3=O)CC(=O)N4CCCC4)/NC(=O)c5cccnc5
CACTVS 3.352Cc1oc2ccc(cc2c1)N=C(N[CH]3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c5cccnc5
Name:N-{N'-(2-methyl-1-benzofuran-5-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl}pyridine-3-carboxamide
ChEMBL: CHEMBL567904
ZINC: ZINC000044460288
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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