BioLiP

PDB

BioLiP

PDB CCD ID:

4YF

Number of entries in BioLiP:

Chemical formula:

C14 H20 Cl N4 O

InChI:

InChI=1S/C14H19ClN4O/c1-10-8-18(5-3-16-10)9-14(20)19-4-2-11-7-17-13(15)6-12(11)19/h6-7,10,16H,2-5,8-9H2,1H3/p+1/t10-/m1/s1

InChIKey:

UIUNSWTUDREESN-SNVBAGLBSA-O

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H]1CN(CC[NH2+]1)CC(=O)N2CCc3cnc(Cl)cc23
ACDLabs 12.01	CC1[NH2+]CCN(C1)CC(=O)N3CCc2c3cc(Cl)nc2
OpenEye OEToolkits 1.9.2	CC1CN(CC[NH2+]1)CC(=O)N2CCc3c2cc(nc3)Cl
OpenEye OEToolkits 1.9.2	C[C@@H]1CN(CC[NH2+]1)CC(=O)N2CCc3c2cc(nc3)Cl
CACTVS 3.385	C[CH]1CN(CC[NH2+]1)CC(=O)N2CCc3cnc(Cl)cc23

Name:

(2R)-4-[2-(6-chloro-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium

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).