SEQ2FUN

BioLiP

PDB CCD ID: A1IJJ
Number of entries in BioLiP: 1
Chemical formula: C20 H24 Cl2 N3 O5 P
InChI: InChI=1S/C20H24Cl2N3O5P/c1-12(2)9-18(31(28,29)30)20(27)25-17(11-13-5-3-4-8-23-13)19(26)24-14-6-7-15(21)16(22)10-14/h3-8,10,12,17-18H,9,11H2,1-2H3,(H,24,26)(H,25,27)(H2,28,29,30)/t17-,18-/m0/s1
InChIKey: QHPNZAUZGYZXLX-ROUUACIJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccn1)C(=O)Nc2ccc(c(c2)Cl)Cl)P(=O)(O)O
CACTVS 3.385CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccn1)C(=O)Nc2ccc(Cl)c(Cl)c2)[P](O)(O)=O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(Cc1ccccn1)C(=O)Nc2ccc(c(c2)Cl)Cl)P(=O)(O)O
CACTVS 3.385CC(C)C[CH](C(=O)N[CH](Cc1ccccn1)C(=O)Nc2ccc(Cl)c(Cl)c2)[P](O)(O)=O
Name:[(2~{S})-1-[[(2~{S})-1-[(3,4-dichlorophenyl)amino]-1-oxidanylidene-3-pyridin-2-yl-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]phosphonic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).