BioLiP

PDB

BioLiP

PDB CCD ID:

IFJ

Number of entries in BioLiP:

Chemical formula:

C56 H70 Br N9 O6 S

InChI:

InChI=1S/C56H70BrN9O6S/c1-33(29-63-25-21-35(22-26-63)38-19-20-43-45(27-38)65(39-11-8-9-12-39)54-61-51(69)47-41(57)13-10-14-44(47)66(43)54)72-31-42(36-15-17-37(18-16-36)48-34(2)58-32-73-48)59-50(68)46-28-40(67)30-64(46)52(70)49(55(3,4)5)60-53(71)56(23-24-56)62(6)7/h10,13-20,27,32-33,35,39-40,42,46,49,67H,8-9,11-12,21-26,28-31H2,1-7H3,(H,59,68)(H,60,71)/t33-,40-,42+,46+,49-/m1/s1

InChIKey:

AYSNCSVZNJFPCS-JAHFJGENSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H](CN1CCC(CC1)c2ccc3N4c5cccc(Br)c5C(=O)N=C4N(C6CCCC6)c3c2)OC[C@H](NC(=O)[C@@H]7C[C@@H](O)CN7C(=O)[C@@H](NC(=O)C8(CC8)N(C)C)C(C)(C)C)c9ccc(cc9)c%10scnc%10C
OpenEye OEToolkits 2.0.7	Cc1c(scn1)c2ccc(cc2)[C@H](CO[C@H](C)CN3CCC(CC3)c4ccc5c(c4)N(C6=NC(=O)c7c(cccc7Br)N56)C8CCCC8)NC(=O)[C@@H]9C[C@H](CN9C(=O)[C@H](C(C)(C)C)NC(=O)C1(CC1)N(C)C)O
CACTVS 3.385	C[CH](CN1CCC(CC1)c2ccc3N4c5cccc(Br)c5C(=O)N=C4N(C6CCCC6)c3c2)OC[CH](NC(=O)[CH]7C[CH](O)CN7C(=O)[CH](NC(=O)C8(CC8)N(C)C)C(C)(C)C)c9ccc(cc9)c%10scnc%10C
OpenEye OEToolkits 2.0.7	Cc1c(scn1)c2ccc(cc2)C(COC(C)CN3CCC(CC3)c4ccc5c(c4)N(C6=NC(=O)c7c(cccc7Br)N56)C8CCCC8)NC(=O)C9CC(CN9C(=O)C(C(C)(C)C)NC(=O)C1(CC1)N(C)C)O

Name:

(2~{S},4~{R})-~{N}-[(1~{R})-2-[(2~{R})-1-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]propan-2-yl]oxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2~{S})-2-[[1-(dimethylamino)cyclopropyl]carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide