BioLiP

PDB

BioLiP

PDB CCD ID:

RBO

Number of entries in BioLiP:

Chemical formula:

C16 H16 N4 O3

InChI:

InChI=1S/C16H16N4O3/c21-13(22)7-10-8-20(5-6-23-10)16-14-11-3-1-2-4-12(11)19-15(14)17-9-18-16/h1-4,9-10H,5-8H2,(H,21,22)(H,17,18,19)/t10-/m1/s1

InChIKey:

XWEGCZDYAZUMMD-SNVBAGLBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)C[CH]1CN(CCO1)c2ncnc3[nH]c4ccccc4c23
CACTVS 3.385	OC(=O)C[C@@H]1CN(CCO1)c2ncnc3[nH]c4ccccc4c23
ACDLabs 12.01	O=C(O)CC1CN(CCO1)c1ncnc2[NH]c3ccccc3c12
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c3c([nH]2)ncnc3N4CCOC(C4)CC(=O)O
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c3c([nH]2)ncnc3N4CCO[C@@H](C4)CC(=O)O

Name:

[(2R)-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).