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BioLiP

PDB CCD ID: GM4
Number of entries in BioLiP: 3
Chemical formula: C19 H27 N O
InChI: InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m1/s1
InChIKey: VOKSWYLNZZRQPF-CCKFTAQKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC=C(C)C
OpenEye OEToolkits 2.0.6C[C@@H]1[C@@H]2Cc3ccc(cc3[C@]1(CCN2CC=C(C)C)C)O
CACTVS 3.385C[CH]1[CH]2Cc3ccc(O)cc3[C]1(C)CCN2CC=C(C)C
ACDLabs 12.01C1(C)C2(c3c(CC1N(CC2)C[C@H]=C(C)C)ccc(c3)O)C
OpenEye OEToolkits 2.0.6CC1C2Cc3ccc(cc3C1(CCN2CC=C(C)C)C)O
Name:(2S,6S,11S)-6,11-dimethyl-3-(3-methylbut-2-en-1-yl)-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-8-ol
ChEMBL: CHEMBL60542
ZINC: ZINC000002015833
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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