BioLiP

PDB

BioLiP

PDB CCD ID:

C3K

Number of entries in BioLiP:

Chemical formula:

C25 H35 N5 O4

InChI:

InChI=1S/C25H35N5O4/c1-4-21(31)27-15-18-10-11-19-12-13-20(24(33)28-14-17-8-6-5-7-9-17)30(19)25(34)22(18)29-23(32)16(2)26-3/h5-9,12-13,16,18-20,22,26H,4,10-11,14-15H2,1-3H3,(H,27,31)(H,28,33)(H,29,32)/t16-,18+,19-,20-,22-/m0/s1

InChIKey:

JUEBKGOOCOQQTH-ZFVOUSBOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)NC[CH]1CC[CH]2C=C[CH](N2C(=O)[CH]1NC(=O)[CH](C)NC)C(=O)NCc3ccccc3
CACTVS 3.385 OpenEye OEToolkits 2.0.6	CCC(=O)NC[C@H]1CC[C@H]2C=C[C@H](N2C(=O)[C@H]1NC(=O)[C@H](C)NC)C(=O)NCc3ccccc3
OpenEye OEToolkits 2.0.6	CCC(=O)NCC1CCC2C=CC(N2C(=O)C1NC(=O)C(C)NC)C(=O)NCc3ccccc3

Name:

(3~{S},6~{S},7~{R},9~{a}~{S})-6-[[(2~{S})-2-(methylamino)propanoyl]amino]-5-oxidanylidene-~{N}-(phenylmethyl)-7-[(propanoylamino)methyl]-3,6,7,8,9,9~{a}-hexahydropyrrolo[1,2-a]azepine-3-carboxamide

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).