BioLiP

PDB

BioLiP

PDB CCD ID:

VKA

Number of entries in BioLiP:

Chemical formula:

C64 H84 F3 N11 O7 S

InChI:

InChI=1S/C64H84F3N11O7S/c1-43-58(86-42-71-43)46-20-18-44(19-21-46)38-70-61(84)54-36-49(79)41-78(54)62(85)59(63(2,3)4)73-56(81)17-12-10-8-6-7-9-11-16-55(80)68-24-25-75-28-30-76(31-29-75)40-45-14-13-15-47(34-45)48-22-23-53(77-32-26-74(5)27-33-77)52(35-48)72-60(83)50-39-69-57(82)37-51(50)64(65,66)67/h13-15,18-23,34-35,39,42,49,54,59,79H,6-12,16-17,24-33,36-38,40-41H2,1-5H3,(H,68,80)(H,70,84)(H,72,83)(H,73,81)/t49-,54+,59-/m1/s1

InChIKey:

OFTPQBXGPMFYDS-QWQPEEPRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCCCCCC(=O)NCCN4CCN(CC4)Cc5cccc(c5)c6ccc(c(c6)NC(=O)C7=C(CC(=O)N=C7)C(F)(F)F)N8CCN(CC8)C)O
CACTVS 3.385	CN1CCN(CC1)c2ccc(cc2NC(=O)C3=C(CC(=O)N=C3)C(F)(F)F)c4cccc(CN5CCN(CCNC(=O)CCCCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc7ccc(cc7)c8scnc8C)C(C)(C)C)CC5)c4
ACDLabs 12.01	c1(c(ncs1)C)c2ccc(cc2)CNC(=O)C8N(C(=O)C(C(C)(C)C)NC(CCCCCCCCCC(NCCN7CCN(Cc6cc(c5cc(NC(C=3C=NC(=O)CC=3C(F)(F)F)=O)c(N4CCN(CC4)C)cc5)ccc6)CC7)=O)=O)CC(C8)O
OpenEye OEToolkits 2.0.7	Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCCCCCCCC(=O)NCCN4CCN(CC4)Cc5cccc(c5)c6ccc(c(c6)NC(=O)C7=C(CC(=O)N=C7)C(F)(F)F)N8CCN(CC8)C)O
CACTVS 3.385	CN1CCN(CC1)c2ccc(cc2NC(=O)C3=C(CC(=O)N=C3)C(F)(F)F)c4cccc(CN5CCN(CCNC(=O)CCCCCCCCCC(=O)N[CH](C(=O)N6C[CH](O)C[CH]6C(=O)NCc7ccc(cc7)c8scnc8C)C(C)(C)C)CC5)c4

Name:

3-methyl-N-(11-{[2-(4-{[4'-(4-methylpiperazin-1-yl)-3'-{[6-oxo-4-(trifluoromethyl)-5,6-dihydropyridine-3-carbonyl]amino}[1,1'-biphenyl]-3-yl]methyl}piperazin-1-yl)ethyl]amino}-11-oxoundecanoyl)-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide;
Protac MS33

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).