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BioLiP

PDB CCD ID: LXL
Number of entries in BioLiP: 2
Chemical formula: C24 H30 N6 O2
InChI: InChI=1S/C24H30N6O2/c1-5-8-19(18-9-7-12-25-15-18)28-22-16(3)14-27-23(30-22)17-10-11-20(21(13-17)32-4)29-24(31)26-6-2/h7,9-15,19H,5-6,8H2,1-4H3,(H2,26,29,31)(H,27,28,30)/t19-/m0/s1
InChIKey: MTJHLONVHHPNSI-IBGZPJMESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCC[C@@H](c1cccnc1)Nc2c(cnc(n2)c3ccc(c(c3)OC)NC(=O)NCC)C
CACTVS 3.385CCC[CH](Nc1nc(ncc1C)c2ccc(NC(=O)NCC)c(OC)c2)c3cccnc3
OpenEye OEToolkits 1.9.2CCCC(c1cccnc1)Nc2c(cnc(n2)c3ccc(c(c3)OC)NC(=O)NCC)C
CACTVS 3.385CCC[C@H](Nc1nc(ncc1C)c2ccc(NC(=O)NCC)c(OC)c2)c3cccnc3
ACDLabs 12.01CCNC(=O)Nc1ccc(cc1OC)c2ncc(C)c(n2)NC(CCC)c3cnccc3
Name:1-ethyl-3-[2-methoxy-4-(5-methyl-4-{[(1S)-1-(pyridin-3-yl)butyl]amino}pyrimidin-2-yl)phenyl]urea;
Lexibulin
ChEMBL: CHEMBL552212
ZINC: ZINC000043024000
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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