BioLiP

PDB

BioLiP

PDB CCD ID:

A1C09

Number of entries in BioLiP:

Chemical formula:

C27 H36 N4 O4

InChI:

InChI=1S/C27H36N4O4/c1-19(22-10-5-8-20-7-3-4-9-23(20)22)31-15-12-21(13-16-31)24(17-28)27(34)30-18-25(32)29-14-6-11-26(33)35-2/h3-5,7-10,18-19,21,24H,6,11-17,28H2,1-2H3,(H,29,32)/b30-18+/t19-,24-/m1/s1

InChIKey:

JEGZCZWXTCSBSC-BOAVDIIFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	C[C@H](c1cccc2c1cccc2)N3CCC(CC3)[C@@H](CN)C(=O)/N=C/C(=O)NCCCC(=O)OC
OpenEye OEToolkits 3.1.0.0	CC(c1cccc2c1cccc2)N3CCC(CC3)C(CN)C(=O)N=CC(=O)NCCCC(=O)OC
ACDLabs 14.52	CC(c1cccc2ccccc21)N1CCC(CC1)C(CN)C(=O)/N=C/C(=O)NCCCC(=O)OC
CACTVS 3.385	COC(=O)CCCNC(=O)C=NC(=O)[C@H](CN)C1CCN(CC1)[C@H](C)c2cccc3ccccc23
CACTVS 3.385	COC(=O)CCCNC(=O)C=NC(=O)[CH](CN)C1CCN(CC1)[CH](C)c2cccc3ccccc23

Name:

methyl 4-{[(2E)-2-{[(2S)-3-amino-2-{1-[(1R)-1-(naphthalen-1-yl)ethyl]piperidin-4-yl}propanoyl]imino}acetyl]amino}butanoate;
methyl (2E)-4-{[(2E)-2-{[(2S)-3-amino-2-{1-[(1R)-1-(naphthalen-1-yl)ethyl]piperidin-4-yl}propanoyl]imino}acetyl]amino}but-2-enoate bound form

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).