BioLiP

PDB

BioLiP

PDB CCD ID:

MFD

Number of entries in BioLiP:

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-/m1/s1

InChIKey:

HJVCHYDYCYBBQX-AWKNMOFVSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CO[C@H](Cc1ccccc1)[C@H](C)\C=C(C)\C=C\[C@H](N)[C@H](C)C(O)=O
ACDLabs 10.04	O=C(O)C(C)C(N)/C=C/C(=C/C(C(OC)Cc1ccccc1)C)C
CACTVS 3.341	CO[CH](Cc1ccccc1)[CH](C)C=C(C)C=C[CH](N)[CH](C)C(O)=O
OpenEye OEToolkits 1.5.0	CC(C=C(C)C=CC(C(C)C(=O)O)N)C(Cc1ccccc1)OC
OpenEye OEToolkits 1.5.0	C[C@H](\C=C(/C)\C=C\[C@@H]([C@H](C)C(=O)O)N)[C@@H](Cc1ccccc1)OC

Name:

(2S,3S,8S,9S)-3-AMINO-9-METHOXY-2,6,8-TRIMETHYL-10-PHENYLDECA-4,6-DIENOIC ACID

DrugBank:

DB01850

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).