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PDB Info pages Status search Chemie search: 5215 results BIRD

QGK

QGK
Name:	(1~{S})-1-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
Formula:	C12 H14 N2
SMILES:	C[CH]1NCCc2c1[nH]c3ccccc23
InChi:	InChI=1S/C12H14N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,8,13-14H,6-7H2,1H3/t8-/m0/s1
Definition date:	2020-06-16
Last modified:	2020-08-28
Release date:	2020-09-02
Identifier:	(1~{S})-1-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole

HQH

HQH
Name:	Piericidin A
Formula:	C25 H37 N O4
SMILES:	COC1=C(OC)C(=O)C(=C(CC=C(C)CC=CC(C)=C[CH](C)[CH](O)C(C)=CC)N1)C
InChi:	InChI=1S/C25H37NO4/c1-9-18(4)22(27)19(5)15-17(3)12-10-11-16(2)13-14-21-20(6)23(28)24(29-7)25(26-21)30-8/h9-10,12-13,15,19,22,27H,11,14H2,1-8H3,(H,26,28)/b12-10+,16-13+,17-15+,18-9+/t19-,22+/m1/s1
Definition date:	2018-12-16
Last modified:	2020-08-28
Release date:	2020-09-02
Identifier:	2,3-dimethoxy-5-methyl-6-[(2~{E},5~{E},7~{E},9~{R},10~{R},11~{E})-3,7,9,11-tetramethyl-10-oxidanyl-trideca-2,5,7,11-tetraenyl]-1~{H}-pyridin-4-one

X57

X57
Name:	(2R)-({[(3R,6S)-6-carbamoyl-1-formyl-4-methyl-1,2,3,6-tetrahydropyridin-3-yl]amino}oxy)(fluoro)acetic acid
Formula:	C10 H14 F N3 O5
SMILES:	O=C(C1C=C(C)C(NOC(C(=O)O)F)CN1C=O)N
InChi:	InChI=1S/C10H14FN3O5/c1-5-2-7(9(12)16)14(4-15)3-6(5)13-19-8(11)10(17)18/h2,4,6-8,13H,3H2,1H3,(H2,12,16)(H,17,18)/t6-,7-,8-/m0/s1
Definition date:	2020-01-13
Last modified:	2020-08-21
Release date:	2020-08-26
Identifier:	(2R)-({[(3R,6S)-6-carbamoyl-1-formyl-4-methyl-1,2,3,6-tetrahydropyridin-3-yl]amino}oxy)(fluoro)acetic acid

VJ1

VJ1
Name:	2-deoxy-3-O-[(1R,3R)-1,3-dihydroxytetradecyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose
Formula:	C34 H68 N O12 P
SMILES:	C(=O)(CC(CCCCCCCCCCC)O)NC1C(OP(O)(O)=O)OC(C(C1OC(CC(CCCCCCCCCCC)O)O)O)CO
InChi:	InChI=1S/C34H68NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(41)28(25-36)45-34(31)47-48(42,43)44)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,30-34,36-38,40-41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/t26-,27-,28-,30-,31-,32-,33-,34-/m1/s1
Definition date:	2020-08-13
Last modified:	2020-08-21
Release date:	2020-08-26
Identifier:	2-deoxy-3-O-[(1R,3R)-1,3-dihydroxytetradecyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose

L7K

L7K
Name:	[(~{R})-cyclohexyl-[1-(2-phenylethyl)-1,2,3,4-tetrazol-5-yl]methyl]diazane
Formula:	C16 H24 N6
SMILES:	NN[CH](C1CCCCC1)c2nnnn2CCc3ccccc3
InChi:	InChI=1S/C16H24N6/c17-18-15(14-9-5-2-6-10-14)16-19-20-21-22(16)12-11-13-7-3-1-4-8-13/h1,3-4,7-8,14-15,18H,2,5-6,9-12,17H2/t15-/m1/s1
Definition date:	2019-07-25
Last modified:	2020-08-21
Release date:	2020-08-26
Identifier:	[(~{R})-cyclohexyl-[1-(2-phenylethyl)-1,2,3,4-tetrazol-5-yl]methyl]diazane

TWG

TWG
Name:	6-thio-alpha-D-mannopyranose
Formula:	C6 H12 O5 S
SMILES:	C1(OC(C(C(C1O)O)O)CS)O
InChi:	InChI=1S/C6H12O5S/c7-3-2(1-12)11-6(10)5(9)4(3)8/h2-10,12H,1H2/t2-,3-,4+,5+,6+/m1/s1
Definition date:	2020-04-01
Last modified:	2020-08-11
Release date:	2020-07-29
Identifier:	6-thio-alpha-D-mannopyranose

NDX

NDX
Name:	[[(2~{R},3~{S},4~{R},5~{R})-5-[4-[(1~{S},3~{a}~{S},3~{b}~{S},5~{a}~{R},8~{S},9~{a}~{R},9~{b}~{S},11~{a}~{S})-1-(~{tert}-butylcarbamoyl)-9~{a},11~{a}-dimethyl-7-oxidanylidene-1,2,3,3~{a},3~{b},4,5,5~{a},6,8,9,9~{b},10,11-tetradecahydroindeno[5,4-f]quinolin-8-yl]-3-aminocarbonyl-4~{H}-pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate
Formula:	C44 H66 N9 O19 P3
SMILES:	CC(C)(C)NC(=O)[CH]1CC[CH]2[CH]3CC[CH]4NC(=O)[CH](C[C]4(C)[CH]3CC[C]12C)[CH]5C=CN(C=C5C(N)=O)[CH]6O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]7O[CH]([CH](O[P](O)(O)=O)[CH]7O)n8cnc9c(N)ncnc89)[CH](O)[CH]6O
InChi:	InChI=1S/C44H66N9O19P3/c1-42(2,3)51-39(59)26-8-7-24-21-6-9-29-44(5,25(21)10-12-43(24,26)4)14-22(38(58)50-29)20-11-13-52(15-23(20)36(46)57)40-33(56)31(54)27(69-40)16-67-74(63,64)72-75(65,66)68-17-28-32(55)34(71-73(60,61)62)41(70-28)53-19-49-30-35(45)47-18-48-37(30)53/h11,13,15,18-22,24-29,31-34,40-41,54-56H,6-10,12,14,16-17H2,1-5H3,(H2,46,57)(H,50,58)(H,51,59)(H,63,64)(H,65,66)(H2,45,47,48)(H2,60,61,62)/t20-,21+,22+,24+,25+,26-,27-,28-,29-,31-,32-,33-,34-,40-,41-,43+,44-/m1/s1
Definition date:	2020-04-15
Last modified:	2020-07-31
Release date:	2020-08-05
Identifier:	[[(2~{R},3~{S},4~{R},5~{R})-5-[4-[(1~{S},3~{a}~{S},3~{b}~{S},5~{a}~{R},8~{S},9~{a}~{R},9~{b}~{S},11~{a}~{S})-1-(~{tert}-butylcarbamoyl)-9~{a},11~{a}-dimethyl-7-oxidanylidene-1,2,3,3~{a},3~{b},4,5,5~{a},6,8,9,9~{b},10,11-tetradecahydroindeno[5,4-f]quinolin-8-yl]-3-aminocarbonyl-4~{H}-pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate

TKG

TKG
Name:	1-[[6-(1-$l^{1}-oxidanylethyl)-4-$l^{3}-oxidanylidene-2,3,6,8~{a}-tetrahydropteridin-2-yl]-$l^{2}-azanyl]ethanone
Formula:	C10 H9 N5 O3
SMILES:	C(C)(NC1=Nc2c(C(=O)N1)nc(cn2)C(C)=O)=O
InChi:	InChI=1S/C10H9N5O3/c1-4(16)6-3-11-8-7(13-6)9(18)15-10(14-8)12-5(2)17/h3H,1-2H3,(H2,11,12,14,15,17,18)
Definition date:	2020-03-24
Last modified:	2020-07-31
Release date:	2020-08-05
Identifier:	N-(6-acetyl-4-oxo-3,4-dihydropteridin-2-yl)acetamide

V7A

V7A
Name:	Sarecycline
Formula:	C24 H29 N3 O8
SMILES:	c1(ccc(O)c2c1CC3C(C2=O)=C(O)C4(C(C3)C(C(=C(C4=O)C(N)=O)O)N(C)C)O)CN(C)OC
InChi:	InChI=1S/C24H29N3O8/c1-26(2)18-13-8-11-7-12-10(9-27(3)35-4)5-6-14(28)16(12)19(29)15(11)21(31)24(13,34)22(32)17(20(18)30)23(25)33/h5-6,11,13,18,28,30-31,34H,7-9H2,1-4H3,(H2,25,33)/t11-,13-,18-,24-/m0/s1
Definition date:	2020-07-10
Last modified:	2020-07-31
Release date:	2020-08-05
Identifier:	(4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-7-{[methoxy(methyl)amino]methyl}-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

U87

U87
Name:	5'-([(3S)-3-amino-3-carboxypropyl]{3-[(4R)-7,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]propyl}amino)-5'-deoxyadenosine
Formula:	C26 H34 Cl2 N8 O5
SMILES:	C(=O)(O)C(N)CCN(CCCC1c2c(CNC1)c(c(cc2)Cl)Cl)CC3C(C(C(O3)n5c4ncnc(c4nc5)N)O)O
InChi:	InChI=1S/C26H34Cl2N8O5/c27-16-4-3-14-13(8-31-9-15(14)19(16)28)2-1-6-35(7-5-17(29)26(39)40)10-18-21(37)22(38)25(41-18)36-12-34-20-23(30)32-11-33-24(20)36/h3-4,11-13,17-18,21-22,25,31,37-38H,1-2,5-10,29H2,(H,39,40)(H2,30,32,33)/t13-,17-,18+,21+,22+,25+/m0/s1
Definition date:	2020-05-01
Last modified:	2020-07-31
Release date:	2020-08-05
Identifier:	5'-([(3S)-3-amino-3-carboxypropyl]{3-[(4R)-7,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]propyl}amino)-5'-deoxyadenosine

P5Y

P5Y
Name:	N-[(1-benzyl-1H-tetrazol-5-yl)methyl]-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-2-(trifluoromethyl)benzamide
Formula:	C25 H21 F3 N6 O3
SMILES:	c1(nnnn1Cc2ccccc2)CN(C(=O)c3c(cccc3)C(F)(F)F)Cc4ccc(C(=O)NO)cc4
InChi:	InChI=1S/C25H21F3N6O3/c26-25(27,28)21-9-5-4-8-20(21)24(36)33(14-18-10-12-19(13-11-18)23(35)30-37)16-22-29-31-32-34(22)15-17-6-2-1-3-7-17/h1-13,37H,14-16H2,(H,30,35)
Definition date:	2019-07-31
Last modified:	2020-07-24
Release date:	2020-07-29
Identifier:	N-[(1-benzyl-1H-tetrazol-5-yl)methyl]-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-2-(trifluoromethyl)benzamide

N14

N14
Name:	5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4S)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
Formula:	C23 H29 F N8
SMILES:	C5CCn1c(c(cn1)c2c(cnc(n2)Nc3ccc(cn3)N4CCN(CC4)C)F)C(C5)C
InChi:	InChI=1S/C23H29FN8/c1-16-5-3-4-8-32-22(16)18(14-27-32)21-19(24)15-26-23(29-21)28-20-7-6-17(13-25-20)31-11-9-30(2)10-12-31/h6-7,13-16H,3-5,8-12H2,1-2H3,(H,25,26,28,29)/t16-/m0/s1
Definition date:	2019-04-29
Last modified:	2020-07-24
Release date:	2020-07-29
Identifier:	5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4S)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine

N1A

N1A
Name:	5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
Formula:	C23 H29 F N8
SMILES:	C5Cn1c(c(cn1)c2c(F)cnc(n2)Nc3ccc(cn3)N4CCN(CC4)C)C(C)CC5
InChi:	InChI=1S/C23H29FN8/c1-16-5-3-4-8-32-22(16)18(14-27-32)21-19(24)15-26-23(29-21)28-20-7-6-17(13-25-20)31-11-9-30(2)10-12-31/h6-7,13-16H,3-5,8-12H2,1-2H3,(H,25,26,28,29)/t16-/m1/s1
Definition date:	2019-04-29
Last modified:	2020-07-24
Release date:	2020-07-29
Identifier:	5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine

N1J

N1J
Name:	N-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
Formula:	C25 H31 F N8
SMILES:	C6C1(CN(C1)c5ccc(Nc4ncc(F)c(c3c2n(CCCCC2C)nc3)n4)nc5)CN6CC
InChi:	InChI=1S/C25H31FN8/c1-3-32-13-25(14-32)15-33(16-25)18-7-8-21(27-10-18)30-24-28-12-20(26)22(31-24)19-11-29-34-9-5-4-6-17(2)23(19)34/h7-8,10-12,17H,3-6,9,13-16H2,1-2H3,(H,27,28,30,31)/t17-/m1/s1
Definition date:	2019-04-29
Last modified:	2020-07-24
Release date:	2020-07-29
Identifier:	N-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine

QDW

QDW
Name:	methoxymethyloxathiatetraazatetracyclodocosahexaenedione
Formula:	C18 H22 N4 O4 S
SMILES:	COc1ncc2cc1N[S](=O)(=O)CCN(C)Cc3ccc4OCCN2c4c3
InChi:	InChI=1S/C18H22N4O4S/c1-21-6-8-27(23,24)20-15-10-14(11-19-18(15)25-2)22-5-7-26-17-4-3-13(12-21)9-16(17)22/h3-4,9-11,20H,5-8,12H2,1-2H3
Definition date:	2020-06-08
Last modified:	2020-07-24
Release date:	2020-07-29

D9F

D9F
Name:	(3~{Z},5~{E},8~{S},9~{E},11~{E},14~{S},16~{R},17~{Z},19~{E},24~{R})-24-methyl-8,14,16-tris(oxidanyl)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
Formula:	C24 H34 O5
SMILES:	C[CH]1CCCC=CC=C[CH](O)C[CH](O)CC=CC=C[CH](O)CC=CC=CC(=O)O1
InChi:	InChI=1S/C24H34O5/c1-20-13-7-3-2-4-8-16-22(26)19-23(27)17-11-5-9-14-21(25)15-10-6-12-18-24(28)29-20/h2,4-6,8-12,14,16,18,20-23,25-27H,3,7,13,15,17,19H2,1H3/b4-2+,10-6+,11-5+,14-9+,16-8-,18-12-/t20-,21-,22+,23+/m1/s1
Definition date:	2019-07-24
Last modified:	2020-07-24
Release date:	2020-07-29
Identifier:	(3~{Z},5~{E},8~{S},9~{E},11~{E},14~{S},16~{R},17~{Z},19~{E},24~{R})-24-methyl-8,14,16-tris(oxidanyl)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one

D9O

D9O
Name:	4-[[(3~{E},5~{Z},8~{S},9~{E},11~{E},14~{S},16~{R},17~{Z},19~{E},24~{R})-24-methyl-14,16-bis(oxidanyl)-2-oxidanylidene-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl]oxy]-4-oxidanylidene-butanoic acid
Formula:	C28 H38 O8
SMILES:	C[CH]1CCCC=CC=C[CH](O)C[CH](O)CC=CC=C[CH](CC=CC=CC(=O)O1)OC(=O)CCC(O)=O
InChi:	InChI=1S/C28H38O8/c1-22-13-7-3-2-4-8-14-23(29)21-24(30)15-9-5-10-16-25(36-28(34)20-19-26(31)32)17-11-6-12-18-27(33)35-22/h2,4-6,8-12,14,16,18,22-25,29-30H,3,7,13,15,17,19-21H2,1H3,(H,31,32)/b4-2+,9-5+,11-6-,14-8-,16-10+,18-12+/t22-,23+,24+,25-/m1/s1
Definition date:	2019-07-24
Last modified:	2020-07-24
Release date:	2020-07-29
Identifier:	4-[[(3~{E},5~{Z},8~{S},9~{E},11~{E},14~{S},16~{R},17~{Z},19~{E},24~{R})-24-methyl-14,16-bis(oxidanyl)-2-oxidanylidene-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl]oxy]-4-oxidanylidene-butanoic acid

P8E

P8E
Name:	5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-alpha-L-manno-non-2-ulopyranosonic acid
Formula:	C9 H18 N2 O6
SMILES:	CC(O)C(C1OC(CC(C1N)O)(O)C(O)=O)N
InChi:	InChI=1S/C9H18N2O6/c1-3(12)5(10)7-6(11)4(13)2-9(16,17-7)8(14)15/h3-7,12-13,16H,2,10-11H2,1H3,(H,14,15)/t3-,4-,5-,6-,7-,9-/m0/s1
Definition date:	2020-06-01
Last modified:	2020-07-21
Release date:	2020-07-08
Identifier:	5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-alpha-L-manno-non-2-ulopyranosonic acid

5L2

5L2
Name:	methyl (2S,4R)-1-[(2S,3R,4R,5S,6S)-6-(acetyloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfonyl-4-sulfamoyloxy-pyrrolidine-2-carb oxylate
Formula:	C14 H24 N2 O13 S2
SMILES:	C1(C(C(C(C(COC(=O)C)O1)O)O)O)S(=O)(=O)N2CC(OS(=O)(=O)N)CC2C(=O)OC
InChi:	InChI=1S/C14H24N2O13S2/c1-6(17)27-5-9-10(18)11(19)12(20)14(28-9)30(22,23)16-4-7(29-31(15,24)25)3-8(16)13(21)26-2/h7-12,14,18-20H,3-5H2,1-2H3,(H2,15,24,25)/t7-,8+,9+,10-,11-,12-,14+/m1/s1
Definition date:	2015-10-16
Last modified:	2020-07-17
Release date:	2015-10-28
Identifier:	methyl (2S,4R)-1-({(2S,3R,4R,5S,6S)-6-[(acetyloxy)methyl]-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl}sulfonyl)-4-(sulfamoyloxy)py rrolidine-2-carboxylate (non-preferred name)

SOE

SOE
Name:	alpha-L-sorbopyranose
Formula:	C6 H12 O6
SMILES:	OC1C(O)(OCC(O)C1O)CO
InChi:	InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1
Synonyms:	alpha-L-sorbose
Definition date:	2010-05-14
Last modified:	2020-07-17
Identifier:	alpha-L-sorbopyranose

SOG

SOG
Name:	octyl 1-thio-beta-D-glucopyranoside
Formula:	C14 H28 O5 S
SMILES:	S(CCCCCCCC)C1OC(C(O)C(O)C1O)CO
InChi:	InChI=1S/C14H28O5S/c1-2-3-4-5-6-7-8-20-14-13(18)12(17)11(16)10(9-15)19-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14+/m1/s1
Synonyms:	2-HYDROXYMETHYL-6-OCTYLSULFANYL-TETRAHYDRO-PYRAN-3,4,5-TRIOL
Definition date:	2003-01-21
Last modified:	2020-07-17
Identifier:	octyl 1-thio-beta-D-glucopyranoside

YDR

YDR
Name:	6-S-alpha-D-mannopyranosyl-6-thio-alpha-D-mannopyranose
Formula:	C12 H22 O10 S
SMILES:	S(CC1OC(O)C(O)C(O)C1O)C2OC(C(O)C(O)C2O)CO
InChi:	InChI=1S/C12H22O10S/c13-1-3-5(14)8(17)10(19)12(22-3)23-2-4-6(15)7(16)9(18)11(20)21-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11+,12-/m1/s1
Definition date:	2011-02-24
Last modified:	2020-07-17
Identifier:	6-S-alpha-D-mannopyranosyl-6-thio-alpha-D-mannopyranose

UCD

UCD
Name:	(4S,5R,6R)-6-((2R,3R,4R,5R,6R)-3-ACETAMIDO-2,5-DIHYDROXY-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-4-YLOXY)-4,5-DIHYDROXY-5 ,6-DIHYDRO-4H-PYRAN-2-CARBOXYLIC ACID
Formula:	C14 H21 N O11
SMILES:	O=C(O)C=2OC(OC1C(O)C(OC(O)C1NC(=O)C)CO)C(O)C(O)C=2
InChi:	InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/t5-,7+,8+,9+,10-,11+,13+,14-/m0/s1
Synonyms:	4-DEOXY-L-THREO-HEX-4-ENOPYRANOSYLURONIC ACID-(1,3)-N-ACETYL-D-GALACTOSAMINE
Definition date:	2005-08-04
Last modified:	2020-07-17
Identifier:	2-(acetylamino)-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl)-beta-D-galactopyranose

NT1

NT1
Name:	HEPARIN HEPTASACCHARIDE
Formula:	C55 H98 O54 S6
SMILES:	O=S(=O)(OCC7OCC(OS(=O)(=O)O)C(OC)C7OC6OC(C(O)O)C(OC5OC(C(OC4OC(C(OC3OC(COS(=O)(=O)O)C(OC2OC(COC)C(OC1OC(CC(OC)C1OC)COC)C(OC)C2OC)C(OC)C3OC)C(OC)C4OC)C(O)O)C(OS(=O)(=O)O)C5OS(=O)(=O)O)COS(=O)(=O)O)C(OC)C6OC)O
InChi:	InChI=1S/C55H98O54S6/c1-78-15-21-14-22(80-3)33(82-5)50(95-21)100-30-24(16-79-2)96-51(43(87-10)34(30)83-6)101-31-25(19-93-111(63,64)65)97-52(44(88-11)35(31)84-7)103-38-36(85-8)46(90-13)54(106-41(38)48(56)57)102-32-26(20-94-112(66,67)68)98-55(47(109-115(75,76)77)40(32)108-114(72,73)74)104-39-37(86-9)45(89-12)53(105-42(39)49(58)59)99-29-23(18-92-110(60,61)62)91-17-27(28(29)81-4)107-113(69,70)71/h21-59H,14-20H2,1-13H3,(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)/t21-,22-,23+,24+,25+,26+,27-,28+,29+,30+,31+,32+,33+,34-,35-,36-,37-,38-,39-,40-,41-,42+,43+,44+,45+,46+,47+,50?,51-,52+,53+,54+,55+/m0/s1
Definition date:	2004-04-20
Last modified:	2020-07-17
Identifier:	[(2R,3R,4S,5S)-3-{[(2R,3R,4S,5S,6R)-6-(dihydroxymethyl)-5-({(2R,3R,4S,5R,6R)-5-{[(2R,3R,4S,5S,6S)-6-(dihydroxymethyl)-5-({(2R,3R,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-5-{[(2R,3R,4S,6S)-3,4-dimethoxy-6-(methoxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-3,4-dimethoxy-6-(methoxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-3,4-dimethoxy-6-[(sulfooxy)methyl]tetrahydro-2H-pyran-2-yl}oxy)-3,4-dimethoxytetrahydro-2H-pyran-2-yl]oxy}-3,4-bis(sulfooxy)-6-[(sulfooxy)methyl]tetrahydro-2H-pyran-2-yl}oxy)-3,4-dimethoxytetrahydro-2H-pyran-2-yl]oxy}-4-methoxy-5-(sulfooxy)tetrahydro-2H-pyran-2-yl]methyl hydrogen sulfate (non-preferred name)

XXR

XXR
Name:	alpha-D-rhamnopyranose
Formula:	C6 H12 O5
SMILES:	OC1C(O)C(OC(O)C1O)C
InChi:	InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m1/s1
Synonyms:	alpha-D-rhamnose
Definition date:	2013-07-18
Last modified:	2020-07-17
Release date:	2014-02-19
Identifier:	6-deoxy-alpha-D-mannopyranose

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