BioLiP

PDB

BioLiP

PDB CCD ID:

Q3R

Number of entries in BioLiP:

Chemical formula:

C51 H58 F3 N9 O7 S

InChI:

InChI=1S/C51H58F3N9O7S/c1-30-44(71-29-58-30)33-10-8-31(9-11-33)26-57-48(69)41-24-36(64)28-63(41)49(70)45(50(2,3)4)60-42(65)7-6-18-55-46(67)34-14-12-32(13-15-34)35-16-17-40(62-21-19-61(5)20-22-62)39(23-35)59-47(68)37-27-56-43(66)25-38(37)51(52,53)54/h8-17,23,25,27,29,36,41,45,64H,6-7,18-22,24,26,28H2,1-5H3,(H,55,67)(H,56,66)(H,57,69)(H,59,68)(H,60,65)/t36-,41+,45-/m1/s1

InChIKey:

KFCLTULBYCCZBG-LTJJNQLXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCN(CC1)c2ccc(cc2NC(=O)c3cnc(O)cc3C(F)(F)F)c4ccc(cc4)C(=O)NCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc6ccc(cc6)c7scnc7C)C(C)(C)C
CACTVS 3.385	CN1CCN(CC1)c2ccc(cc2NC(=O)c3cnc(O)cc3C(F)(F)F)c4ccc(cc4)C(=O)NCCCC(=O)N[CH](C(=O)N5C[CH](O)C[CH]5C(=O)NCc6ccc(cc6)c7scnc7C)C(C)(C)C
OpenEye OEToolkits 3.1.0.0	Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCCNC(=O)c4ccc(cc4)c5ccc(c(c5)NC(=O)c6cnc(cc6C(F)(F)F)O)N7CCN(CC7)C)O
OpenEye OEToolkits 3.1.0.0	Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCNC(=O)c4ccc(cc4)c5ccc(c(c5)NC(=O)c6cnc(cc6C(F)(F)F)O)N7CCN(CC7)C)O

Name:

~{N}-[5-[4-[[4-[[(2~{S})-3,3-dimethyl-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-4-oxidanylidene-butyl]carbamoyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxidanyl-4-(trifluoromethyl)pyridine-3-carboxamide

ChEMBL:

CHEMBL5185035