BioLiP

PDB

BioLiP

PDB CCD ID:

DGZ

Number of entries in BioLiP:

Chemical formula:

C57 H67 N7 O10

InChI:

InChI=1S/C57H67N7O10/c1-2-3-6-22-50(65)60-29-14-13-21-47(54(59)69)63-56(71)49(36-40-23-27-44(28-24-40)52(67)43-18-9-5-10-19-43)62-51(66)38-74-33-32-73-31-30-61-55(70)48(37-41-25-26-42-17-11-12-20-45(42)34-41)64-57(72)53(68)46(58)35-39-15-7-4-8-16-39/h1,4-5,7-12,15-20,23-28,34,46-49,53,68H,3,6,13-14,21-22,29-33,35-38,58H2,(H2,59,69)(H,60,65)(H,61,70)(H,62,66)(H,63,71)(H,64,72)/t46-,47+,48+,49+,53+/m1/s1

InChIKey:

DTRONJOHRJXFLK-VGMISYGZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	C#CCCCC(=O)NCCCC[C@@H](C(=O)N)NC(=O)[C@H](Cc1ccc(cc1)C(=O)c2ccccc2)NC(=O)COCCOCCNC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@H]([C@@H](Cc5ccccc5)N)O
OpenEye OEToolkits 1.7.2	C#CCCCC(=O)NCCCCC(C(=O)N)NC(=O)C(Cc1ccc(cc1)C(=O)c2ccccc2)NC(=O)COCCOCCNC(=O)C(Cc3ccc4ccccc4c3)NC(=O)C(C(Cc5ccccc5)N)O
CACTVS 3.370	N[CH](Cc1ccccc1)[CH](O)C(=O)N[CH](Cc2ccc3ccccc3c2)C(=O)NCCOCCOCC(=O)N[CH](Cc4ccc(cc4)C(=O)c5ccccc5)C(=O)N[CH](CCCCNC(=O)CCCC#C)C(N)=O
CACTVS 3.370	N[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCCOCCOCC(=O)N[C@@H](Cc4ccc(cc4)C(=O)c5ccccc5)C(=O)N[C@@H](CCCCNC(=O)CCCC#C)C(N)=O
ACDLabs 12.01	O=C(N)C(NC(=O)C(NC(=O)COCCOCCNC(=O)C(NC(=O)C(O)C(N)Cc1ccccc1)Cc3cc2ccccc2cc3)Cc4ccc(cc4)C(=O)c5ccccc5)CCCCNC(=O)CCCC#C

Name:

N-((2R,3S,6S,18S,21S)-2-amino-18-(4-benzoylbenzyl)-21-carbamoyl-3-hydroxy-6-(naphthalen-2-ylmethyl)-4,7,16,19-tetraoxo-1-phenyl-11,14-dioxa-5,8,17,20-tetraazapentacosan-25-yl)hex-5-ynamide