BioLiP

PDB

BioLiP

PDB CCD ID:

HW9

Number of entries in BioLiP:

Chemical formula:

C22 H32 N4 O

InChI:

InChI=1S/C22H32N4O/c1-16-7-8-25-19(10-16)6-4-3-5-9-27-21-15-24-14-18(21)13-20-11-17(2)12-22(23)26-20/h7-8,10-12,18,21,24H,3-6,9,13-15H2,1-2H3,(H2,23,26)/t18-,21+/m1/s1

InChIKey:

ZWYPXJQSZOXLSP-NQIIRXRSSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O(CCCCCc1nccc(c1)C)C2C(CNC2)Cc3nc(N)cc(c3)C
OpenEye OEToolkits 1.7.6	Cc1ccnc(c1)CCCCCOC2CNCC2Cc3cc(cc(n3)N)C
CACTVS 3.370	Cc1ccnc(CCCCCO[C@H]2CNC[C@H]2Cc3cc(C)cc(N)n3)c1
OpenEye OEToolkits 1.7.6	Cc1ccnc(c1)CCCCCO[C@H]2CNC[C@H]2Cc3cc(cc(n3)N)C
CACTVS 3.370	Cc1ccnc(CCCCCO[CH]2CNC[CH]2Cc3cc(C)cc(N)n3)c1

Name:

4-methyl-6-{[(3R,4R)-4-{[5-(4-methylpyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}pyridin-2-amine

ZINC:

ZINC000095921163

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).