BioLiP

PDB

BioLiP

PDB CCD ID:

GM4

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.385	C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC=C(C)C
OpenEye OEToolkits 2.0.6	C[C@@H]1[C@@H]2Cc3ccc(cc3[C@]1(CCN2CC=C(C)C)C)O
CACTVS 3.385	C[CH]1[CH]2Cc3ccc(O)cc3[C]1(C)CCN2CC=C(C)C
ACDLabs 12.01	C1(C)C2(c3c(CC1N(CC2)C[C@H]=C(C)C)ccc(c3)O)C
OpenEye OEToolkits 2.0.6	CC1C2Cc3ccc(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, Lydia 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).