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BioLiP

PDB CCD ID: 5DV
Number of entries in BioLiP: 1
Chemical formula: C20 H19 Cl N3 O3 P
InChI: InChI=1S/C20H19ClN3O3P/c1-12-8-13(4-3-7-22)10-15(9-12)28(26,27-2)19-16-11-14(21)5-6-17(16)24-18(19)20(23)25/h5-6,8-11,24H,3-4H2,1-2H3,(H2,23,25)/t28-/m1/s1
InChIKey: KJQCBIWCQKNBKR-MUUNZHRXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CO[P@](=O)(c1cc(C)cc(CCC#N)c1)c2c([nH]c3ccc(Cl)cc23)C(N)=O
ACDLabs 12.01N#CCCc1cc(cc(c1)C)P(OC)(=O)c3c2cc(Cl)ccc2nc3C(=O)N
OpenEye OEToolkits 1.9.2Cc1cc(cc(c1)[P@](=O)(c2c3cc(ccc3[nH]c2C(=O)N)Cl)OC)CCC#N
CACTVS 3.385CO[P](=O)(c1cc(C)cc(CCC#N)c1)c2c([nH]c3ccc(Cl)cc23)C(N)=O
OpenEye OEToolkits 1.9.2Cc1cc(cc(c1)P(=O)(c2c3cc(ccc3[nH]c2C(=O)N)Cl)OC)CCC#N
Name:methyl (R)-(2-carbamoyl-5-chloro-1H-indol-3-yl)[3-(2-cyanoethyl)-5-methylphenyl]phosphinate
ZINC: ZINC000206268212
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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