BioLiP

PDB

BioLiP

PDB CCD ID:

L2U

Number of entries in BioLiP:

Chemical formula:

C41 H57 N9 O13 S

InChI:

InChI=1S/C41H57N9O13S/c1-23(2)20-30(40(59)49(3)31(16-18-35(53)54)38(57)45-19-5-4-6-33(43)51)47-39(58)32-21-26(42)22-50(32)34(52)17-15-29(41(60)61)48-64(62,63)28-13-11-27(12-14-28)46-37(56)25-9-7-24(8-10-25)36(44)55/h7-14,23,26,29-32,48H,4-6,15-22,42H2,1-3H3,(H2,43,51)(H2,44,55)(H,45,57)(H,46,56)(H,47,58)(H,53,54)(H,60,61)/t26-,29+,30-,31-,32-/m0/s1

InChIKey:

XGGNDAOPHPLHFW-PVNIVXITSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)C[C@@H](C(=O)N(C)[C@@H](CCC(=O)O)C(=O)NCCCCC(=O)N)NC(=O)[C@@H]1C[C@@H](CN1C(=O)CC[C@H](C(=O)O)NS(=O)(=O)c2ccc(cc2)NC(=O)c3ccc(cc3)C(=O)N)N
CACTVS 3.385	CC(C)C[C@H](NC(=O)[C@@H]1C[C@H](N)CN1C(=O)CC[C@@H](N[S](=O)(=O)c2ccc(NC(=O)c3ccc(cc3)C(N)=O)cc2)C(O)=O)C(=O)N(C)[C@@H](CCC(O)=O)C(=O)NCCCCC(N)=O
CACTVS 3.385	CC(C)C[CH](NC(=O)[CH]1C[CH](N)CN1C(=O)CC[CH](N[S](=O)(=O)c2ccc(NC(=O)c3ccc(cc3)C(N)=O)cc2)C(O)=O)C(=O)N(C)[CH](CCC(O)=O)C(=O)NCCCCC(N)=O
OpenEye OEToolkits 2.0.7	CC(C)CC(C(=O)N(C)C(CCC(=O)O)C(=O)NCCCCC(=O)N)NC(=O)C1CC(CN1C(=O)CCC(C(=O)O)NS(=O)(=O)c2ccc(cc2)NC(=O)c3ccc(cc3)C(=O)N)N

Name:

(2~{R})-2-[[4-[(4-aminocarbonylphenyl)carbonylamino]phenyl]sulfonylamino]-5-[(2~{S},4~{S})-4-azanyl-2-[[(2~{S})-1-[[(2~{S})-1-[(5-azanyl-5-oxidanylidene-pentyl)amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]-methyl-amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxidanylidene-pentanoic acid