BioLiP

PDB

BioLiP

PDB CCD ID:

S3E

Number of entries in BioLiP:

Chemical formula:

C12 H14 N4 O3

InChI:

InChI=1S/C12H14N4O3/c17-10(18)5-8-6-16(3-4-19-8)12-9-1-2-13-11(9)14-7-15-12/h1-2,7-8H,3-6H2,(H,17,18)(H,13,14,15)/t8-/m0/s1

InChIKey:

PRFABXNJKOXNTN-QMMMGPOBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)C[C@H]1CN(CCO1)c2ncnc3[nH]ccc23
OpenEye OEToolkits 2.0.7	c1c[nH]c2c1c(ncn2)N3CCOC(C3)CC(=O)O
ACDLabs 12.01	O=C(O)CC1CN(CCO1)c1ncnc2[NH]ccc12
OpenEye OEToolkits 2.0.7	c1c[nH]c2c1c(ncn2)N3CCO[C@H](C3)CC(=O)O
CACTVS 3.385	OC(=O)C[CH]1CN(CCO1)c2ncnc3[nH]ccc23

Name:

[(2S)-4-(7H-pyrrolo[2,3-d]pyrimidin-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).