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BioLiP

PDB CCD ID: VQY
Number of entries in BioLiP: 1
Chemical formula: C36 H53 N O5 P
InChI: InChI=1S/C36H52NO5P/c1-29(30-18-13-10-14-19-30)36-24-23-34(38)33(36)28-32(35(36)31-20-15-11-16-21-31)22-12-8-6-5-7-9-17-26-41-43(39,40)42-27-25-37(2,3)4/h10-11,13-16,18-21,33-34,38H,1,5-9,12,17,22-28H2,2-4H3/p+1/t33-,34+,36-/m0/s1
InChIKey: MBOVKUNNAXYQOK-LFBNJJMOSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385C[N+](C)(C)CCO[P](O)(=O)OCCCCCCCCCC1=C(c2ccccc2)[C]3(CC[CH](O)[CH]3C1)C(=C)c4ccccc4
CACTVS 3.385C[N+](C)(C)CCO[P](O)(=O)OCCCCCCCCCC1=C(c2ccccc2)[C@@]3(CC[C@@H](O)[C@@H]3C1)C(=C)c4ccccc4
OpenEye OEToolkits 2.0.7C[N+](C)(C)CCOP(=O)(O)OCCCCCCCCCC1=C(C2(CCC(C2C1)O)C(=C)c3ccccc3)c4ccccc4
ACDLabs 12.01c4ccc(C(/C31C(CC(=C1c2ccccc2)CCCCCCCCCOP(OCC[N+](C)(C)C)(=O)O)C(O)CC3)=C)cc4
OpenEye OEToolkits 2.0.7C[N+](C)(C)CCOP(=O)(O)OCCCCCCCCCC1=C([C@@]2(CC[C@H]([C@@H]2C1)O)C(=C)c3ccccc3)c4ccccc4
Name:9-[(3~{a}~{R},6~{R},6~{a}~{R})-6-oxidanyl-3-phenyl-3~{a}-(1-phenylethenyl)-4,5,6,6~{a}-tetrahydro-1~{H}-pentalen-2-yl]nonyl 2-(trimethyl-$l^{4}-azanyl)ethyl hydrogen phosphate
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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