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BioLiP

PDB CCD ID: VM6
Number of entries in BioLiP: 0
Chemical formula: C31 H41 N2 O5 P
InChI: InChI=1S/C31H41N2O5P/c1-30(2)24-14-8-10-16-26(24)32(20-12-22-34)28(30)18-6-5-7-19-29-31(3,4)25-15-9-11-17-27(25)33(29)21-13-23-38-39(35,36)37/h5-6,8-11,14-19,34H,7,12-13,20-23H2,1-4H3,(H2,35,36,37)/b6-5-,28-18+,29-19+
InChIKey: JZJHOUUCIMFVDB-LBWZNSRUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(c2ccccc2N(C1=CCC=CC=C3C(c4ccccc4N3CCCO)(C)C)CCCOP(=O)(O)O)C
CACTVS 3.385CC1(C)C(=CCC=CC=C2N(CCCO)c3ccccc3C2(C)C)N(CCCO[P](O)(O)=O)c4ccccc14
ACDLabs 12.01CC1(C)c2ccccc2N(CCCO)\C1=C\C=C/C\C=C1\N(CCCOP(=O)(O)O)c2ccccc2C1(C)C
OpenEye OEToolkits 2.0.7CC\1(c2ccccc2N(/C1=C/C/C=C\C=C\3/C(c4ccccc4N3CCCO)(C)C)CCCOP(=O)(O)O)C
CACTVS 3.385CC1(C)/C(=C\C\C=C/C=C2/N(CCCO)c3ccccc3C2(C)C)N(CCCO[P](O)(O)=O)c4ccccc14
Name:3-[(2E)-2-{(3Z,5E)-5-[1-(3-hydroxypropyl)-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene]pent-3-en-1-ylidene}-3,3-dimethyl-2,3-dihydro-1H-indol-1-yl]propyl dihydrogen phosphite
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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