BioLiP

PDB

BioLiP

PDB CCD ID:

8KC

Number of entries in BioLiP:

Chemical formula:

C27 H33 N3 O5

InChI:

InChI=1S/C27H33N3O5/c1-2-3-12-22(29-23(26(32)33)15-14-18-9-5-4-6-10-18)25(31)30-24(27(34)35)16-19-17-28-21-13-8-7-11-20(19)21/h4-11,13,17,22-24,28-29H,2-3,12,14-16H2,1H3,(H,30,31)(H,32,33)(H,34,35)/t22-,23-,24-/m0/s1

InChIKey:

YWBHCYRCVYEOPE-HJOGWXRNSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCC[CH](N[CH](CCc1ccccc1)C(O)=O)C(=O)N[CH](Cc2c[nH]c3ccccc23)C(O)=O
OpenEye OEToolkits 2.0.7	CCCCC(C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O)NC(CCc3ccccc3)C(=O)O
OpenEye OEToolkits 2.0.7	CCCC[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O)N[C@@H](CCc3ccccc3)C(=O)O
CACTVS 3.385	CCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O

Name:

(2~{S})-2-[[(2~{S})-1-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-phenyl-butanoic acid

ChEMBL:

CHEMBL5075705

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).