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BioLiP

PDB CCD ID: 4XW
Number of entries in BioLiP: 1
Chemical formula: C20 H36 O2
InChI: InChI=1S/C20H36O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h7,13,15-18H,6,8-12,14H2,1-5H3,(H,21,22)/t15-,16-,17+,18+/m1/s1
InChIKey: IUMIJQXLDMMXRF-BDXSIMOUSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C1(C=CCC(C1CCC(CCCC(C)CC(=O)O)C)C)(C)C
OpenEye OEToolkits 1.9.2C[C@H]1CC=CC([C@H]1CC[C@H](C)CCC[C@@H](C)CC(=O)O)(C)C
CACTVS 3.385C[C@H](CCC[C@@H](C)CC(O)=O)CC[C@H]1[C@@H](C)CC=CC1(C)C
OpenEye OEToolkits 1.9.2CC1CC=CC(C1CCC(C)CCCC(C)CC(=O)O)(C)C
CACTVS 3.385C[CH](CCC[CH](C)CC(O)=O)CC[CH]1[CH](C)CC=CC1(C)C
Name:(5S,6S,9R,13R)-2,3-didehydro-5,6,7,8,9,10,11,12,13,14-decahydroretinoic acid;
9-cis-13,14-dihydroretinoic acid
ZINC: ZINC000584905128
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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