BioLiP

PDB

BioLiP

PDB CCD ID:

OJF

Number of entries in BioLiP:

Chemical formula:

C73 H131 N7 O12 S

InChI:

InChI=1S/C73H131N7O12S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-50-66(83)77-65(73(90)80-64(55-82)72(89)79-63(54-81)71(88)78-62(69(75)86)49-45-46-53-76-70(87)60-47-43-44-48-61(60)74)58-93-57-59(92-68(85)52-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-91-67(84)51-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h43-44,47-48,59,62-65,81-82H,4-42,45-46,49-58,74H2,1-3H3,(H2,75,86)(H,76,87)(H,77,83)(H,78,88)(H,79,89)(H,80,90)/t59-,62-,63-,64-,65+/m1/s1

InChIKey:

NZIMERKBZFHPKN-KURQGRNGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CCCCCCCCCCCCCCCC(=O)NC(CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CCCCNC(=O)c1ccccc1N)C(=O)N
OpenEye OEToolkits 3.1.0.0	CCCCCCCCCCCCCCCC(=O)N[C@@H](CSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H](CCCCNC(=O)c1ccccc1N)C(=O)N
CACTVS 3.385	CCCCCCCCCCCCCCCC(=O)N[CH](CSC[CH](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N[CH](CO)C(=O)N[CH](CO)C(=O)N[CH](CCCCNC(=O)c1ccccc1N)C(N)=O
CACTVS 3.385	CCCCCCCCCCCCCCCC(=O)N[C@@H](CSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H](CCCCNC(=O)c1ccccc1N)C(N)=O

Name:

[(2~{R})-3-[(2~{R})-3-[[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-6-[(2-aminophenyl)carbonylamino]-1-azanyl-1-oxidanylidene-hexan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-(hexadecanoylamino)-3-oxidanylidene-propyl]sulfanyl-2-hexadecanoyloxy-propyl] hexadecanoate