BioLiP

PDB

BioLiP

PDB CCD ID:

A1A6A

Number of entries in BioLiP:

Chemical formula:

C24 H31 N3 O3

InChI:

InChI=1S/C24H31N3O3/c28-24(29)22(18-7-2-1-3-8-18)27-15-13-21(17-27)30-16-5-4-10-20-12-11-19-9-6-14-25-23(19)26-20/h1-3,7-8,11-12,21-22H,4-6,9-10,13-17H2,(H,25,26)(H,28,29)/t21?,22-/m0/s1

InChIKey:

QINAXTDOZGVHAX-KEKNWZKVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C(C(=O)O)N2CCC(C2)OCCCCc3ccc4c(n3)NCCC4
OpenEye OEToolkits 2.0.7	c1ccc(cc1)[C@@H](C(=O)O)N2CC[C@H](C2)OCCCCc3ccc4c(n3)NCCC4
CACTVS 3.385	OC(=O)[C@@H](N1CC[C@H](C1)OCCCCc2ccc3CCCNc3n2)c4ccccc4
ACDLabs 14.52	OC(=O)C(c1ccccc1)N1CCC(OCCCCc2ccc3CCCNc3n2)C1
CACTVS 3.385	OC(=O)[CH](N1CC[CH](C1)OCCCCc2ccc3CCCNc3n2)c4ccccc4

Name:

(2S)-phenyl{(3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-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).