BioLiP

PDB

BioLiP

PDB CCD ID:

RBB

Number of entries in BioLiP:

Chemical formula:

C18 H20 N4 O3

InChI:

InChI=1S/C18H20N4O3/c1-18(2)9-22(8-11(25-18)7-14(23)24)17-15-12-5-3-4-6-13(12)21-16(15)19-10-20-17/h3-6,10-11H,7-9H2,1-2H3,(H,23,24)(H,19,20,21)/t11-/m1/s1

InChIKey:

RSIOYFDJMJLVBY-LLVKDONJSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	OC(=O)CC1CN(CC(C)(C)O1)c1ncnc2[NH]c3ccccc3c21
CACTVS 3.385	CC1(C)CN(C[CH](CC(O)=O)O1)c2ncnc3[nH]c4ccccc4c23
CACTVS 3.385	CC1(C)CN(C[C@@H](CC(O)=O)O1)c2ncnc3[nH]c4ccccc4c23
OpenEye OEToolkits 2.0.7	CC1(CN(CC(O1)CC(=O)O)c2c3c4ccccc4[nH]c3ncn2)C
OpenEye OEToolkits 2.0.7	CC1(CN(C[C@H](O1)CC(=O)O)c2c3c4ccccc4[nH]c3ncn2)C

Name:

[(2R)-6,6-dimethyl-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid

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).