BioLiP

PDB

BioLiP

PDB CCD ID:

A1A56

Number of entries in BioLiP:

Chemical formula:

C11 H13 N5 O2

InChI:

InChI=1S/C11H13N5O2/c12-10(17)11(18)2-4-16(5-11)9-7-1-3-13-8(7)14-6-15-9/h1,3,6,18H,2,4-5H2,(H2,12,17)(H,13,14,15)/t11-/m0/s1

InChIKey:

DQFPKPPBDKQWIB-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)[C@]1(O)CCN(C1)c2ncnc3[nH]ccc23
ACDLabs 14.52	NC(=O)C1(O)CCN(C1)c1ncnc2[NH]ccc12
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)N3CCC(C3)(C(=O)N)O
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)N3CC[C@](C3)(C(=O)N)O
CACTVS 3.385	NC(=O)[C]1(O)CCN(C1)c2ncnc3[nH]ccc23

Name:

(3S)-3-hydroxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide

ChEMBL:

CHEMBL5024487

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).