BioLiP

PDB

BioLiP

PDB CCD ID:

JBT

Number of entries in BioLiP:

Chemical formula:

C39 H64 N13 O30 P5 S

InChI:

InChI=1S/C39H64N13O30P5S/c1-15-20(24(55)26(57)37(76-15)80-87(71,72)82-85(67,68)73-9-17-23(54)25(56)35(77-17)52-14-47-22-32(52)49-38(41)50-33(22)60)48-16(2)88-8-7-42-19(53)5-6-43-34(61)29(59)39(3,4)11-75-86(69,70)81-84(65,66)74-10-18-28(79-83(62,63)64)27(58)36(78-18)51-13-46-21-30(40)44-12-45-31(21)51/h12-18,20,23-29,35-37,48,54-59H,5-11H2,1-4H3,(H,42,53)(H,43,61)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H2,40,44,45)(H2,62,63,64)(H3,41,49,50,60)/t15-,16+,17-,18-,20-,23-,24+,25-,26+,27-,28-,29+,35-,36-,37-/m1/s1

InChIKey:

JPJUGYYIHUXJRE-NLBQBQJKSA-N

SMILES:

Software	SMILES
	C[CH](N[CH]1[CH](C)O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4C(=O)NC(=Nc34)N)[CH](O)[CH]1O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH]([CH](O)[CH]5O[P](O)(O)=O)n6cnc7c(N)ncnc67
OpenEye OEToolkits 1.7.6	CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3N=C(NC4=O)N)O)O)O)O)NC(C)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)OP(=O)(O)O)O
ACDLabs 12.01	O=P(O)(O)OC1C(O)C(OC1COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(NC5C(OC(OP(=O)(OP(=O)(OCC4OC(n2c3N=C(N)NC(=O)c3nc2)C(O)C4O)O)O)C(O)C5O)C)C)n6c7ncnc(N)c7nc6
	C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3N=C(NC4=O)N)O)O)O)O)N[C@H](C)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)OP(=O)(O)O)O
	C[C@@H](N[C@@H]1[C@@H](C)O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N)[C@@H](O)[C@H]1O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O[P](O)(O)=O)n6cnc7c(N)ncnc67

Name:

GDP-N-acetylperosamine-coenzyme A