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BioLiP

PDB CCD ID: 1ZN
Number of entries in BioLiP: 0
Chemical formula: C20 H29 N O3
InChI: InChI=1S/C20H29NO3/c1-14(10-11-18(21)16(3)20(22)23)12-15(2)19(24-4)13-17-8-6-5-7-9-17/h5-12,15-16,18-19H,13,21H2,1-4H3,(H,22,23)/b11-10+,14-12+/t15-,16-,18-,19-/m0/s1
InChIKey: HJVCHYDYCYBBQX-HLTLHRPFSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C(C)C(N)/C=C/C(=C/C(C(OC)Cc1ccccc1)C)C
CACTVS 3.370CO[CH](Cc1ccccc1)[CH](C)C=C(C)C=C[CH](N)[CH](C)C(O)=O
CACTVS 3.370CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(C)\C=C\[C@H](N)[C@H](C)C(O)=O
OpenEye OEToolkits 1.7.0CC(C=C(C)C=CC(C(C)C(=O)O)N)C(Cc1ccccc1)OC
OpenEye OEToolkits 1.7.0C[C@@H](C=C(C)/C=C/[C@@H]([C@H](C)C(=O)O)N)[C@H](Cc1ccccc1)OC
Name:(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid
DrugBank: DB06905
ZINC: ZINC000034247375
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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