Chemie Search results for query - 日本蛋白質結構資料庫

English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

PDB Info pages Status search Chemie search: 5215 results BIRD

59B

59B
Name:	morpholin-4-yl[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone
Formula:	C19 H17 N7 O2
SMILES:	c4c(Nc1c3n(c2c(n1)cccc2)nnn3)ccc(c4)C(=O)N5CCOCC5
InChi:	InChI=1S/C19H17N7O2/c27-19(25-9-11-28-12-10-25)13-5-7-14(8-6-13)20-17-18-22-23-24-26(18)16-4-2-1-3-15(16)21-17/h1-8H,9-12H2,(H,20,21)
Definition date:	2015-08-26
Last modified:	2016-09-02
Release date:	2016-09-07
Identifier:	morpholin-4-yl[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone

63P

63P
Name:	(9'S,17'R)-6'-chloro-N-methyl-9'-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-10',19'-dioxo-2'-oxa-11',18'-diazaspiro[cyclopentane-1,21'-tetracyclo[20.2.2.2~12,15~.1~3,7~]nonacosane]-1'(24'),3'(29'),4',6',12',14',22',25',27'-nonaene-17'-carboxamide
Formula:	C37 H39 Cl N6 O5
SMILES:	c6cc(C(=O)NC2Cc1c(ccc(c1)Oc5ccc(C4(CC(NC(Cc3ccc(NC2=O)cc3)C(NC)=O)=O)CCCC4)cc5)Cl)n(C)n6
InChi:	InChI=1S/C37H39ClN6O5/c1-39-34(46)30-19-23-5-9-26(10-6-23)41-35(47)31(43-36(48)32-15-18-40-44(32)2)21-24-20-28(13-14-29(24)38)49-27-11-7-25(8-12-27)37(16-3-4-17-37)22-33(45)42-30/h5-15,18,20,30-31H,3-4,16-17,19,21-22H2,1-2H3,(H,39,46)(H,41,47)(H,42,45)(H,43,48)/t30-,31+/m1/s1
Definition date:	2016-01-20
Last modified:	2016-08-24
Release date:	2016-08-31
Identifier:	(9'S,17'R)-6'-chloro-N-methyl-9'-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-10',19'-dioxo-2'-oxa-11',18'-diazaspiro[cyclopentane-1,21'-tetracyclo[20.2.2.2~12,15~.1~3,7~]nonacosane]-1'(24'),3'(29'),4',6',12',14',22',25',27'-nonaene-17'-carboxamide

63Q

63Q
Name:	(4S,20R)-7-chloro-N-methyl-4-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-3,18-dioxo-2,19-diazatetracyclo[20.2.2.1~6,10~.1~11,15~]octacosa-1(24),6(28),7,9,11(27),12,14,22,25-nonaene-20-carboxamide
Formula:	C33 H33 Cl N6 O4
SMILES:	Cn5nccc5C(NC1Cc4c(ccc(c3cccc(CCC(NC(Cc2ccc(NC1=O)cc2)C(NC)=O)=O)c3)c4)Cl)=O
InChi:	InChI=1S/C33H33ClN6O4/c1-35-31(42)27-17-21-6-10-25(11-7-21)37-32(43)28(39-33(44)29-14-15-36-40(29)2)19-24-18-23(9-12-26(24)34)22-5-3-4-20(16-22)8-13-30(41)38-27/h3-7,9-12,14-16,18,27-28H,8,13,17,19H2,1-2H3,(H,35,42)(H,37,43)(H,38,41)(H,39,44)/t27-,28+/m1/s1
Definition date:	2016-01-20
Last modified:	2016-08-24
Release date:	2016-08-31
Identifier:	(4S,20R)-7-chloro-N-methyl-4-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-3,18-dioxo-2,19-diazatetracyclo[20.2.2.1~6,10~.1~11,15~]octacosa-1(24),6(28),7,9,11(27),12,14,22,25-nonaene-20-carboxamide

6XW

6XW
Name:	5-(5-aminopyridin-3-yl)-8-(((3R,4R)-3-((1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methoxy)piperidin-4-yl)amino)-3-methyl-1,7-naphthyridin-2(1H)-one
Formula:	C25 H32 N6 O4 S
SMILES:	CC1=Cc2c(NC1=O)c(N[CH]3CCNC[CH]3OCC4CC[S](=O)(=O)CC4)ncc2c5cncc(N)c5
InChi:	InChI=1S/C25H32N6O4S/c1-15-8-19-20(17-9-18(26)11-28-10-17)12-29-24(23(19)31-25(15)32)30-21-2-5-27-13-22(21)35-14-16-3-6-36(33,34)7-4-16/h8-12,16,21-22,27H,2-7,13-14,26H2,1H3,(H,29,30)(H,31,32)/t21-,22-/m1/s1
Definition date:	2016-07-18
Last modified:	2016-08-24
Release date:	2016-08-31
Identifier:	5-(5-azanylpyridin-3-yl)-8-[[(3~{R},4~{R})-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-1~{H}-1,7-naphthyridin-2-one

HP5

HP5
Name:	Peroxidized Heme Form 2
Formula:	C34 H32 Fe N4 O6
SMILES:	OOC(c3c(c2C=C1C(=C(CCC(=O)O)C7=N1[Fe]46n2c3C=C5N4=C(C(=C5C)[C@H]=C)C=C8N6C(=C7)C(=C8C)CCC(O)=O)C)C)=C
InChi:	InChI=1S/C34H34N4O6.Fe/c1-7-21-16(2)26-14-31-34(20(6)44-43)19(5)27(38-31)12-24-17(3)22(8-10-32(39)40)29(36-24)15-30-23(9-11-33(41)42)18(4)25(37-30)13-28(21)35-26
Definition date:	2016-08-10
Last modified:	2016-08-18
Release date:	2016-08-23
Identifier:	{3,3'-[7-ethenyl-12-(1-hydroperoxyethenyl)-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]di(propanoato)(2-)}iron

ZMP

ZMP
Name:	S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] tetradecanethioate
Formula:	C25 H49 N2 O8 P S
SMILES:	OP(=O)(OCC(C(C(NCCC(=O)NCCSC(=O)CCCCCCCCCCCCC)=O)O)(C)C)O
InChi:	InChI=1S/C25H49N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(29)37-19-18-26-21(28)16-17-27-24(31)23(30)25(2,3)20-35-36(32,33)34/h23,30H,4-20H2,1-3H3,(H,26,28)(H,27,31)(H2,32,33,34)/t23-/m1/s1
Definition date:	2008-09-19
Last modified:	2016-08-16
Identifier:	S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] tetradecanethioate

6CK

6CK
Name:	[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(trifluoromethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)
Formula:	C16 H22 F3 N5 O15 P2
SMILES:	NC4=Nc3n(C1C(C(C(O1)COP(=O)(O)OP(O)(=O)OC2C(C(C(C(O2)C(F)(F)F)O)O)O)O)O)cnc3C(=O)N4
InChi:	InChI=1S/C16H22F3N5O15P2/c17-16(18,19)10-7(27)6(26)9(29)14(37-10)38-41(33,34)39-40(31,32)35-1-3-5(25)8(28)13(36-3)24-2-21-4-11(24)22-15(20)23-12(4)30/h2-3,5-10,13-14,25-29H,1H2,(H,31,32)(H,33,34)(H3,20,22,23,30)/t3-,5-,6-,7+,8-,9+,10-,13-,14-/m1/s1
Definition date:	2016-03-11
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(trifluoromethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)

TX6

TX6
Name:	(6aS,7S,10aS)-8-hydroxy-4-methoxy-2,7,10a-trimethyl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile
Formula:	C17 H21 N3 O2
SMILES:	N#CC1=C(C(C3C(C1)(C)c2nc(C)nc(c2CC3)OC)C)O
InChi:	InChI=1S/C17H21N3O2/c1-9-13-6-5-12-15(19-10(2)20-16(12)22-4)17(13,3)7-11(8-18)14(9)21/h9,13,21H,5-7H2,1-4H3/t9-,13-,17-/m0/s1
Definition date:	2015-08-20
Last modified:	2016-08-05
Release date:	2016-08-10
Identifier:	(6aS,7S,10aS)-8-hydroxy-4-methoxy-2,7,10a-trimethyl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile

58E

58E
Name:	(5aS,6S,9aS)-7-hydroxy-2,6,9a-trimethyl-3-(pyridin-3-yl)-4,5,5a,6,9,9a-hexahydro-2H-benzo[g]indazole-8-carbonitrile
Formula:	C20 H22 N4 O
SMILES:	OC=4C(C)C3CCc1c(nn(c1c2cccnc2)C)C3(C)CC=4C#N
InChi:	InChI=1S/C20H22N4O/c1-12-16-7-6-15-17(13-5-4-8-22-11-13)24(3)23-19(15)20(16,2)9-14(10-21)18(12)25/h4-5,8,11-12,16,25H,6-7,9H2,1-3H3/t12-,16-,20-/m0/s1
Definition date:	2015-08-20
Last modified:	2016-08-05
Release date:	2016-08-10
Identifier:	(5aS,6S,9aS)-7-hydroxy-2,6,9a-trimethyl-3-(pyridin-3-yl)-4,5,5a,6,9,9a-hexahydro-2H-benzo[g]indazole-8-carbonitrile

6FN

6FN
Name:	2'-deoxy-4'-ethynyl-2-fluoroadenosine 5'-(tetrahydrogen triphosphate)
Formula:	C12 H15 F N5 O12 P3
SMILES:	c21n(cnc1c(nc(n2)F)N)C3CC(C(COP(O)(OP(=O)(O)OP(O)(O)=O)=O)(C#C)O3)O
InChi:	InChI=1S/C12H15FN5O12P3/c1-2-12(4-27-32(23,24)30-33(25,26)29-31(20,21)22)6(19)3-7(28-12)18-5-15-8-9(14)16-11(13)17-10(8)18/h1,5-7,19H,3-4H2,(H,23,24)(H,25,26)(H2,14,16,17)(H2,20,21,22)/t6-,7+,12+/m0/s1
Definition date:	2016-03-30
Last modified:	2016-07-29
Release date:	2016-08-03
Identifier:	2'-deoxy-4'-ethynyl-2-fluoroadenosine 5'-(tetrahydrogen triphosphate)

6S5

6S5
Name:	(S)-N-(furan-2-ylmethyl)-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperidine-4-carboxamide
Formula:	C21 H25 N3 O3
SMILES:	O=C(NCc1occc1)C2CCN(CC2)C(=O)[CH]3Cc4ccccc4CN3
InChi:	InChI=1S/C21H25N3O3/c25-20(23-14-18-6-3-11-27-18)15-7-9-24(10-8-15)21(26)19-12-16-4-1-2-5-17(16)13-22-19/h1-6,11,15,19,22H,7-10,12-14H2,(H,23,25)/t19-/m0/s1
Definition date:	2016-06-10
Last modified:	2016-07-29
Release date:	2016-08-03
Identifier:	~{N}-(furan-2-ylmethyl)-1-[[(3~{S})-1,2,3,4-tetrahydroisoquinolin-3-yl]carbonyl]piperidine-4-carboxamide

IUL

IUL
Name:	4-[(4R)-7-methyl-2,5-bis(oxidanylidene)-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzenecarbonitrile
Formula:	C21 H16 F3 N5 O2
SMILES:	CN1CC2=C([CH](NC(=O)N2c3cccc(c3)C(F)(F)F)c4ccc(cc4)C#N)C(=O)N1
InChi:	InChI=1S/C21H16F3N5O2/c1-28-11-16-17(19(30)27-28)18(13-7-5-12(10-25)6-8-13)26-20(31)29(16)15-4-2-3-14(9-15)21(22,23)24/h2-9,18H,11H2,1H3,(H,26,31)(H,27,30)/t18-/m1/s1
Definition date:	2015-09-24
Last modified:	2016-07-29
Release date:	2016-08-03
Identifier:	4-[(4R)-7-methyl-2,5-bis(oxidanylidene)-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzenecarbonitrile

MY8

MY8
Name:	Mycinamicin VIII
Formula:	C29 H49 N O6
SMILES:	CC[CH]1OC(=O)C=C[CH](C)[CH](O[CH]2O[CH](C)C[CH]([CH]2O)N(C)C)[CH](C)C[CH](C)[CH](O)C=CC=C[CH]1C
InChi:	InChI=1S/C29H49NO6/c1-9-25-18(2)12-10-11-13-24(31)20(4)16-21(5)28(19(3)14-15-26(32)35-25)36-29-27(33)23(30(7)8)17-22(6)34-29/h10-15,18-25,27-29,31,33H,9,16-17H2,1-8H3/b12-10+,13-11+,15-14+/t18-,19-,20+,21-,22+,23-,24+,25+,27+,28+,29-/m0/s1
Definition date:	2015-11-22
Last modified:	2016-07-22
Release date:	2016-07-27
Identifier:	(3E,5S,6S,7S,9R,10S,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-16-ethyl-5,7,9,15-tetramethyl-10-oxidanyl-1-oxacyclohexadeca-3,11,13-trien-2-one

6QS

6QS
Name:	[(2~{R})-oxolan-2-yl]methyl 4-(9-ethylcarbazol-3-yl)-2-methyl-5-oxidanylidene-4,6,7,8-tetrahydro-1~{H}-quinoline-3-carboxylate
Formula:	C30 H32 N2 O4
SMILES:	CCn1c2ccccc2c3cc(ccc13)[CH]4C(=C(C)NC5=C4C(=O)CCC5)C(=O)OC[CH]6CCCO6
InChi:	InChI=1S/C30H32N2O4/c1-3-32-24-11-5-4-9-21(24)22-16-19(13-14-25(22)32)28-27(30(34)36-17-20-8-7-15-35-20)18(2)31-23-10-6-12-26(33)29(23)28/h4-5,9,11,13-14,16,20,28,31H,3,6-8,10,12,15,17H2,1-2H3/t20-,28+/m1/s1
Definition date:	2016-05-25
Last modified:	2016-07-22
Release date:	2016-07-27
Identifier:	[(2~{R})-oxolan-2-yl]methyl (4~{R})-4-(9-ethylcarbazol-3-yl)-2-methyl-5-oxidanylidene-4,6,7,8-tetrahydro-1~{H}-quinoline-3-carboxylate

46E

46E
Name:	(2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl tetradecanoate
Formula:	C33 H66 N O8 P
SMILES:	O=C(OCC(OC(=O)CCCCCCCCCCCCC)COP(=O)(OCCN)O)CCCCCCCCCCCCC
InChi:	InChI=1S/C33H66NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h31H,3-30,34H2,1-2H3,(H,37,38)/t31-/m1/s1
Definition date:	2015-02-10
Last modified:	2016-07-15
Release date:	2016-07-20
Identifier:	(2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl tetradecanoate

4RK

4RK
Name:	(2Z,5Z)-2-[(4-ethylphenyl)imino]-3-methyl-5-[(2-{[4-(1H-tetrazol-5-yl)phenyl]amino}pyridin-4-yl)methylidene]-1,3-thiazolidin-4-one
Formula:	C25 H22 N8 O S
SMILES:	CCc1ccc(cc1)N=C2N(C(C(S2)=[C@H]c5cc(Nc3ccc(cc3)c4nnnn4)ncc5)=O)C
InChi:	InChI=1S/C25H22N8OS/c1-3-16-4-8-20(9-5-16)28-25-33(2)24(34)21(35-25)14-17-12-13-26-22(15-17)27-19-10-6-18(7-11-19)23-29-31-32-30-23/h4-15H,3H2,1-2H3,(H,26,27)(H,29,30,31,32)/b21-14-,28-25-
Definition date:	2015-05-15
Last modified:	2016-07-15
Release date:	2016-07-20
Identifier:	(2Z,5Z)-2-[(4-ethylphenyl)imino]-3-methyl-5-[(2-{[4-(1H-tetrazol-5-yl)phenyl]amino}pyridin-4-yl)methylidene]-1,3-thiazolidin-4-one

6J4

6J4
Name:	COENZYME F420-3
Formula:	C34 H43 N6 O21 P
SMILES:	C(=O)(C(C)OP(O)(=O)OCC(C(C(O)CN2c1cc(O)ccc1C=C3C2=NC(NC3=O)=O)O)O)NC(C(O)=O)CCC(=O)NC(C(=O)O)CCC(NC(CCC(=O)O)C(=O)O)=O
InChi:	InChI=1S/C34H43N6O21P/c1-14(29(49)37-20(33(55)56)5-8-25(45)35-18(31(51)52)4-7-24(44)36-19(32(53)54)6-9-26(46)47)61-62(58,59)60-13-23(43)27(48)22(42)12-40-21-11-16(41)3-2-15(21)10-17-28(40)38-34(57)39-30(17)50/h2-3,10-11,14,18-20,22-23,27,41-43,48H,4-9,12-13H2,1H3,(H,35,45)(H,36,44)(H,37,49)(H,46,47)(H,51,52)(H,53,54)(H,55,56)(H,58,59)(H,39,50,57)/t14-,18-,19-,20-,22-,23+,27-/m0/s1
Definition date:	2016-04-12
Last modified:	2016-07-08
Release date:	2016-07-13
Identifier:	(3S,8S,13S,16S,18S,21R,22S,23S)-18,21,22,23-tetrahydroxy-24-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-16-methyl-5,10,15-trioxo-17,19-dioxa-4,9,14-triaza-18-phosphatetracosane-1,3,8,13-tetracarboxylic acid 18-oxide (non-preferred name)

6S4

6S4
Name:	(3~{S})-~{N}-~{tert}-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Formula:	C14 H20 N2 O
SMILES:	CC(C)(C)NC(=O)[CH]1Cc2ccccc2CN1
InChi:	InChI=1S/C14H20N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h4-7,12,15H,8-9H2,1-3H3,(H,16,17)/t12-/m0/s1
Definition date:	2016-06-10
Last modified:	2016-07-08
Release date:	2016-07-13
Identifier:	(3~{S})-~{N}-~{tert}-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

67F

67F
Name:	(2S)-2-{[2-({[(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]carbamothioyl}amino)ethyl](biphenyl-4-ylsulfonyl)amino}-3-methylbutanoic acid (non-preferred name)
Formula:	C28 H38 N4 O9 S2
SMILES:	O=C(NC1C(OC(C(C1O)O)CO)NC(NCCN(S(=O)(=O)c2ccc(cc2)c3ccccc3)C(C(C)C)C(O)=O)=S)C
InChi:	InChI=1S/C28H38N4O9S2/c1-16(2)23(27(37)38)32(43(39,40)20-11-9-19(10-12-20)18-7-5-4-6-8-18)14-13-29-28(42)31-26-22(30-17(3)34)25(36)24(35)21(15-33)41-26/h4-12,16,21-26,33,35-36H,13-15H2,1-3H3,(H,30,34)(H,37,38)(H2,29,31,42)/t21-,22-,23+,24-,25-,26-/m1/s1
Definition date:	2016-02-11
Last modified:	2016-07-01
Release date:	2016-07-06
Identifier:	(2S)-2-{[2-({[(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]carbamothioyl}amino)ethyl](biphenyl-4-ylsulfonyl)amino}-3-methylbutanoic acid (non-preferred name)

67M

67M
Name:	(2R)-2-[({1-[3-({(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]tetrahydro-2H-pyran-2-yl}oxy)propyl]-1H-1,2,3-triazol-4-yl}methyl)(biphenyl-4-ylsulfonyl)amino]-3-methylbutanoic acid (non-preferred name)
Formula:	C37 H47 N5 O13 S
SMILES:	O=C(NC1C(OC(C(C1OC(C)=O)OC(C)=O)COC(C)=O)OCCCn2cc(nn2)CN(S(=O)(=O)c3ccc(cc3)c4ccccc4)C(C(C)C)C(=O)O)C
InChi:	InChI=1S/C37H47N5O13S/c1-22(2)33(36(47)48)42(56(49,50)30-15-13-28(14-16-30)27-11-8-7-9-12-27)20-29-19-41(40-39-29)17-10-18-51-37-32(38-23(3)43)35(54-26(6)46)34(53-25(5)45)31(55-37)21-52-24(4)44/h7-9,11-16,19,22,31-35,37H,10,17-18,20-21H2,1-6H3,(H,38,43)(H,47,48)/t31-,32-,33-,34-,35-,37-/m1/s1
Definition date:	2016-02-12
Last modified:	2016-07-01
Release date:	2016-07-06
Identifier:	(2R)-2-[({1-[3-({(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]tetrahydro-2H-pyran-2-yl}oxy)propyl]-1H-1,2,3-triazol-4-yl}methyl)(biphenyl-4-ylsulfonyl)amino]-3-methylbutanoic acid (non-preferred name)

6ON

6ON
Name:	2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]-~{N}-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]ethanamide
Formula:	C54 H66 Cl2 N10 O9 S2
SMILES:	Cc1sc2n3c(C)nnc3[CH](CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C[CH]4N=C(c5ccc(Cl)cc5)c6c(C)c(C)sc6n7c(C)nnc47)N=C(c8ccc(Cl)cc8)c2c1C
InChi:	InChI=1S/C54H66Cl2N10O9S2/c1-33-35(3)76-53-47(33)49(39-7-11-41(55)12-8-39)59-43(51-63-61-37(5)65(51)53)31-45(67)57-15-17-69-19-21-71-23-25-73-27-29-75-30-28-74-26-24-72-22-20-70-18-16-58-46(68)32-44-52-64-62-38(6)66(52)54-48(34(2)36(4)77-54)50(60-44)40-9-13-42(56)14-10-40/h7-14,43-44H,15-32H2,1-6H3,(H,57,67)(H,58,68)/t43-,44-/m0/s1
Definition date:	2016-05-13
Last modified:	2016-07-01
Release date:	2016-07-06
Identifier:	2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]-~{N}-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]ethanamide

H27

H27
Name:	(2R)-2-[{(E)-2-[({(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]tetrahydro-2H-pyran-2-yl}carbamothioyl)amino]ethenyl}(biphenyl-4-ylsulfonyl)amino]-3-methylbutanoic acid
Formula:	C34 H42 N4 O12 S2
SMILES:	c2c(S(N(/C=C/NC(NC1C(C(OC(=O)C)C(OC(=O)C)C(COC(=O)C)O1)NC(=O)C)=S)C(C(O)=O)C(C)C)(=O)=O)ccc(c2)c3ccccc3
InChi:	InChI=1S/C34H42N4O12S2/c1-19(2)29(33(43)44)38(52(45,46)26-14-12-25(13-15-26)24-10-8-7-9-11-24)17-16-35-34(51)37-32-28(36-20(3)39)31(49-23(6)42)30(48-22(5)41)27(50-32)18-47-21(4)40/h7-17,19,27-32H,18H2,1-6H3,(H,36,39)(H,43,44)(H2,35,37,51)/b17-16+/t27-,28-,29-,30-,31-,32-/m1/s1
Definition date:	2016-02-27
Last modified:	2016-07-01
Release date:	2016-07-06
Identifier:	(2R)-2-[{(E)-2-[({(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]tetrahydro-2H-pyran-2-yl}carbamothioyl)amino]ethenyl}(biphenyl-4-ylsulfonyl)amino]-3-methylbutanoic acid (non-preferred name)

5VN

5VN
Name:	Caulophyllogenin
Formula:	C30 H48 O5
SMILES:	CC1(C)CC[C]2([CH](O)C[C]3(C)C(=CC[CH]4[C]5(C)CC[CH](O)[C](C)(CO)[CH]5CC[C]34C)[CH]2C1)C(O)=O
InChi:	InChI=1S/C30H48O5/c1-25(2)13-14-30(24(34)35)19(15-25)18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-28(21,5)29(18,6)16-23(30)33/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22-,23+,26-,27-,28+,29+,30+/m0/s1
Definition date:	2015-12-09
Last modified:	2016-06-24
Release date:	2016-06-29
Identifier:	(4~{a}~{R},5~{R},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},9~{R},10~{S},12~{a}~{R},14~{b}~{S})-9-(hydroxymethyl)-2,2,6~{a},6~{b},9,12~{a}-hexamethyl-5,10-bis(oxidanyl)-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylic acid

68N

68N
Name:	[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]methanol
Formula:	C10 H13 N O
SMILES:	c1c2c(ccc1)C(NCC2)CO
InChi:	InChI=1S/C10H13NO/c12-7-10-9-4-2-1-3-8(9)5-6-11-10/h1-4,10-12H,5-7H2/t10-/m1/s1
Definition date:	2016-02-17
Last modified:	2016-06-24
Release date:	2016-06-29
Identifier:	[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]methanol

6BT

6BT
Name:	[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methanol
Formula:	C10 H13 N O
SMILES:	C1CNC(CO)c2c1cccc2
InChi:	InChI=1S/C10H13NO/c12-7-10-9-4-2-1-3-8(9)5-6-11-10/h1-4,10-12H,5-7H2/t10-/m0/s1
Definition date:	2016-03-03
Last modified:	2016-06-24
Release date:	2016-06-29
Identifier:	[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methanol

<126 127 128 129 130 131 132133134 135 136 137 138 139 140 141 >

223532

數據於2024-08-07公開中

PDB statistics

PDBj update info

Contact PDBj

numon