BioLiP Library

PDB

BioLiP

PDB CCD ID:

7QB

Number of entries in BioLiP:

Chemical formula:

C50 H59 F3 N10 O6 S

InChI:

InChI=1S/C50H59F3N10O6S/c1-29(31-12-14-32(15-13-31)44-30(2)56-28-70-44)57-47(67)40-23-34(64)26-63(40)48(68)45(49(3,4)5)60-43(65)27-61-18-20-62(21-19-61)33-16-17-38(41(22-33)69-7)59-42-24-39(36(25-55-42)50(51,52)53)58-37-11-9-8-10-35(37)46(66)54-6/h8-17,22,24-25,28-29,34,40,45,64H,18-21,23,26-27H2,1-7H3,(H,54,66)(H,57,67)(H,60,65)(H2,55,58,59)/t29-,34+,40-,45+/m0/s1

InChIKey:

ZGSWGXNEXAXEGV-XFCHVEHOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(scn1)c2ccc(cc2)C(C)NC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CN4CCN(CC4)c5ccc(c(c5)OC)Nc6cc(c(cn6)C(F)(F)F)Nc7ccccc7C(=O)NC)O
CACTVS 3.385	CNC(=O)c1ccccc1Nc2cc(Nc3ccc(cc3OC)N4CCN(CC4)CC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c6ccc(cc6)c7scnc7C)C(C)(C)C)ncc2C(F)(F)F
OpenEye OEToolkits 2.0.7	Cc1c(scn1)c2ccc(cc2)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CN4CCN(CC4)c5ccc(c(c5)OC)Nc6cc(c(cn6)C(F)(F)F)Nc7ccccc7C(=O)NC)O
CACTVS 3.385	CNC(=O)c1ccccc1Nc2cc(Nc3ccc(cc3OC)N4CCN(CC4)CC(=O)N[CH](C(=O)N5C[CH](O)C[CH]5C(=O)N[CH](C)c6ccc(cc6)c7scnc7C)C(C)(C)C)ncc2C(F)(F)F

Name:

(2S,4R)-4-hydroxy-1-((S)-2-(2-(4-(3-methoxy-4-((4-((2-(methylcarbamoyl)phenyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)phenyl)piperazin-1-yl)acetamido)-3,3-dimethylbutanoyl)-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide;
(2S,4R)-1-[(2S)-2-[2-[4-[3-methoxy-4-[[4-[[2-(methylcarbamoyl)phenyl]amino]-5-(trifluoromethyl)pyridin-2-yl]amino]phenyl]piperazin-1-yl]ethanoylamino]-3,3-dimethyl-butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide

ChEMBL:

CHEMBL5285810