BioLiP

PDB

BioLiP

PDB CCD ID:

S63

Number of entries in BioLiP:

Chemical formula:

C15 H16 Cl N3 O3

InChI:

InChI=1S/C15H16ClN3O3/c1-15(14(21)22)3-5-19(8-15)11(20)6-9-7-18-13-12(9)10(16)2-4-17-13/h2,4,7H,3,5-6,8H2,1H3,(H,17,18)(H,21,22)/t15-/m1/s1

InChIKey:

TVSPUBDQAPCPQX-OAHLLOKOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(CCN(C1)C(=O)Cc2c[nH]c3c2c(ccn3)Cl)C(=O)O
CACTVS 3.385	C[C]1(CCN(C1)C(=O)Cc2c[nH]c3nccc(Cl)c23)C(O)=O
OpenEye OEToolkits 2.0.7	C[C@]1(CCN(C1)C(=O)Cc2c[nH]c3c2c(ccn3)Cl)C(=O)O
ACDLabs 12.01	CC1(CCN(C1)C(=O)Cc1c[NH]c2nccc(Cl)c21)C(=O)O
CACTVS 3.385	C[C@]1(CCN(C1)C(=O)Cc2c[nH]c3nccc(Cl)c23)C(O)=O

Name:

(3R)-1-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic 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).