Chemie Search results for query - Protein Data Bank Japan

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: 44216 results BIRD

Q0R

Q0R
Name:	2-[2,5-bis(fluoranyl)phenyl]pyrrolidine
Formula:	C10 H11 F2 N
SMILES:	Fc1ccc(F)c(c1)[CH]2CCCN2
InChi:	InChI=1S/C10H11F2N/c11-7-3-4-9(12)8(6-7)10-2-1-5-13-10/h3-4,6,10,13H,1-2,5H2/t10-/m1/s1
Definition date:	2023-03-09
Last modified:	2023-03-17
Release date:	2023-03-22
Identifier:	2-[2,5-bis(fluoranyl)phenyl]pyrrolidine

OTI

OTI
Name:	3-[(8~{a}~{S})-7-[[5-ethoxycarbonyl-4-(3-fluoranyl-2-methyl-phenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxidanylidene-5,6,8,8~{a}-tetrahydro-1~{H}-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethyl-propanoic acid
Formula:	C29 H35 F N6 O5 S
SMILES:	CCOC(=O)C1=C(CN2CCN3[CH](C2)CN(CC(C)(C)C(O)=O)C3=O)NC(=N[CH]1c4cccc(F)c4C)c5sccn5
InChi:	InChI=1S/C29H35FN6O5S/c1-5-41-26(37)22-21(15-34-10-11-36-18(13-34)14-35(28(36)40)16-29(3,4)27(38)39)32-24(25-31-9-12-42-25)33-23(22)19-7-6-8-20(30)17(19)2/h6-9,12,18,23H,5,10-11,13-16H2,1-4H3,(H,32,33)(H,38,39)/t18-,23?/m0/s1
Synonyms:	Linvencorvir
Definition date:	2023-02-10
Last modified:	2023-03-17
Release date:	2023-03-22
Identifier:	3-[(8~{a}~{S})-7-[[5-ethoxycarbonyl-4-(3-fluoranyl-2-methyl-phenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxidanylidene-5,6,8,8~{a}-tetrahydro-1~{H}-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethyl-propanoic acid

TT0

TT0
Name:	[(2~{S},7~{S},11~{S},15~{S},19~{R},22~{R},26~{S},30~{R},34~{R},38~{S},43~{S},47~{S},51~{S},55~{R},58~{R},62~{S},66~{R},70~{R})-38-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methanol
Formula:	C86 H172 O6
SMILES:	C[CH]1CCC[CH](C)CCC[CH](C)CC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCO[CH](CO)COCC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCO[CH](CO)COCC[CH](C)CCC1
InChi:	InChI=1S/C86H172O6/c1-69-29-17-33-73(5)41-25-49-81(13)57-61-89-67-85(65-87)91-63-59-83(15)52-28-44-76(8)36-20-32-72(4)40-24-48-80(12)56-54-78(10)46-22-38-70(2)30-18-34-74(6)42-26-50-82(14)58-62-90-68-86(66-88)92-64-60-84(16)51-27-43-75(7)35-19-31-71(3)39-23-47-79(11)55-53-77(9)45-21-37-69/h69-88H,17-68H2,1-16H3/t69-,70-,71-,72-,73-,74-,75+,76+,77+,78+,79+,80+,81-,82-,83+,84+,85-,86-/m0/s1
Definition date:	2022-06-23
Last modified:	2023-03-17
Release date:	2023-03-22
Identifier:	[(2~{S},7~{S},11~{S},15~{S},19~{R},22~{R},26~{S},30~{R},34~{R},38~{S},43~{S},47~{S},51~{S},55~{R},58~{R},62~{S},66~{R},70~{R})-38-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methanol

Q83

Q83
Name:	7-(6-nitro-2,3-dihydroindol-1-yl)-7-oxidanylidene-heptanoic acid
Formula:	C15 H18 N2 O5
SMILES:	OC(=O)CCCCCC(=O)N1CCc2ccc(cc12)[N](=O)=O
InChi:	InChI=1S/C15H18N2O5/c18-14(4-2-1-3-5-15(19)20)16-9-8-11-6-7-12(17(21)22)10-13(11)16/h6-7,10H,1-5,8-9H2,(H,19,20)
Definition date:	2022-10-14
Last modified:	2023-03-17
Release date:	2023-03-22
Identifier:	7-(6-nitro-2,3-dihydroindol-1-yl)-7-oxidanylidene-heptanoic acid

R3Q

R3Q
Name:	[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4,12-diacetyloxy-10,14,16,16-tetramethyl-1,9,15-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate
Formula:	C31 H38 O11
SMILES:	CC(=O)O[CH]1C(=O)[C]2(C)[CH](O)C[CH]3OC[C]3(OC(C)=O)[CH]2[CH](OC(=O)c4ccccc4)[C]5(O)C[CH](O)C(=C1C5(C)C)C
InChi:	InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1
Synonyms:	Baccatin III
Definition date:	2020-08-31
Last modified:	2023-03-17
Release date:	2023-03-22
Identifier:	[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4,12-diacetyloxy-10,14,16,16-tetramethyl-1,9,15-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate

R3T

R3T
Name:	[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4-acetyloxy-15-[(2~{R},3~{S})-3-(2-bromanylethanoylamino)-2-oxidanyl-3-phenyl-propanoyl]oxy-10,14,16,16-tetramethyl-1,9,12-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate
Formula:	C40 H46 Br N O13
SMILES:	CC(=O)O[C]12CO[CH]1C[CH](O)[C]3(C)[CH]2[CH](OC(=O)c4ccccc4)[C]5(O)C[CH](OC(=O)[CH](O)[CH](NC(=O)CBr)c6ccccc6)C(=C([CH](O)C3=O)C5(C)C)C
InChi:	InChI=1S/C40H46BrNO13/c1-20-24(53-36(50)31(47)29(42-27(45)18-41)22-12-8-6-9-13-22)17-40(51)34(54-35(49)23-14-10-7-11-15-23)32-38(5,33(48)30(46)28(20)37(40,3)4)25(44)16-26-39(32,19-52-26)55-21(2)43/h6-15,24-26,29-32,34,44,46-47,51H,16-19H2,1-5H3,(H,42,45)/t24-,25-,26+,29-,30+,31+,32-,34-,38+,39-,40+/m0/s1
Definition date:	2020-08-31
Last modified:	2023-03-17
Release date:	2023-03-22
Identifier:	[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4-acetyloxy-15-[(2~{R},3~{S})-3-(2-bromanylethanoylamino)-2-oxidanyl-3-phenyl-propanoyl]oxy-10,14,16,16-tetramethyl-1,9,12-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate

RHR

RHR
Name:	(2S)-3-{[(3R,7S,11S,15S)-3,7,11,15,19-pentamethylicosyl]oxy}-2-{[(2R,6S,10S,14R)-2,6,10,14,18-pentamethylnonadecyl]oxy}propyl dihydrogen phosphate
Formula:	C52 H107 O6 P
SMILES:	CC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(OCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C)COP(O)(=O)O
InChi:	InChI=1S/C52H107O6P/c1-42(2)21-13-23-44(5)25-15-27-46(7)29-17-31-48(9)33-19-35-50(11)37-38-56-40-52(41-58-59(53,54)55)57-39-51(12)36-20-34-49(10)32-18-30-47(8)28-16-26-45(6)24-14-22-43(3)4/h42-52H,13-41H2,1-12H3,(H2,53,54,55)/t44-,45+,46-,47-,48-,49-,50+,51+,52-/m0/s1
Definition date:	2022-06-23
Last modified:	2023-03-17
Release date:	2023-03-22
Identifier:	(2S)-3-{[(3R,7S,11S,15S)-3,7,11,15,19-pentamethylicosyl]oxy}-2-{[(2R,6S,10S,14R)-2,6,10,14,18-pentamethylnonadecyl]oxy}propyl dihydrogen phosphate

R42

R42
Name:	[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4-acetyloxy-15-[(2~{R},3~{S})-3-[(4-methoxy-2-methylidene-4-oxidanylidene-butanoyl)amino]-2-oxidanyl-3-phenyl-propanoyl]oxy-10,14,16,16-tetramethyl-1,9,12-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate
Formula:	C44 H51 N O15
SMILES:	COC(=O)CC(=C)C(=O)N[CH]([CH](O)C(=O)O[CH]1C[C]2(O)[CH](OC(=O)c3ccccc3)[CH]4[C](C)([CH](O)C[CH]5OC[C]45OC(C)=O)C(=O)[CH](O)C(=C1C)C2(C)C)c6ccccc6
InChi:	InChI=1S/C44H51NO15/c1-22(18-30(48)56-7)38(52)45-32(25-14-10-8-11-15-25)34(50)40(54)58-27-20-44(55)37(59-39(53)26-16-12-9-13-17-26)35-42(6,36(51)33(49)31(23(27)2)41(44,4)5)28(47)19-29-43(35,21-57-29)60-24(3)46/h8-17,27-29,32-35,37,47,49-50,55H,1,18-21H2,2-7H3,(H,45,52)/t27-,28-,29+,32-,33+,34+,35-,37-,42+,43-,44+/m0/s1
Definition date:	2020-08-31
Last modified:	2023-03-17
Release date:	2023-03-22
Identifier:	[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4-acetyloxy-15-[(2~{R},3~{S})-3-[(4-methoxy-2-methylidene-4-oxidanylidene-butanoyl)amino]-2-oxidanyl-3-phenyl-propanoyl]oxy-10,14,16,16-tetramethyl-1,9,12-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate

V3U

V3U
Name:	4-bromanyl-1-(2-methoxyethyl)pyridin-2-one
Formula:	C8 H10 Br N O2
SMILES:	COCCN1C=CC(=CC1=O)Br
InChi:	InChI=1S/C8H10BrNO2/c1-12-5-4-10-3-2-7(9)6-8(10)11/h2-3,6H,4-5H2,1H3
Definition date:	2023-02-21
Last modified:	2023-03-17
Release date:	2023-03-22
Identifier:	4-bromanyl-1-(2-methoxyethyl)pyridin-2-one

LW0

LW0
Name:	3-fluoro-N-[(1R,3S)-3-(1H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]benzamide
Formula:	C17 H14 F N5 O
SMILES:	Fc1cccc(c1)C(=O)NC1CC(c2nnn[NH]2)c2ccccc12
InChi:	InChI=1S/C17H14FN5O/c18-11-5-3-4-10(8-11)17(24)19-15-9-14(16-20-22-23-21-16)12-6-1-2-7-13(12)15/h1-8,14-15H,9H2,(H,19,24)(H,20,21,22,23)/t14-,15+/m0/s1
Definition date:	2022-03-08
Last modified:	2023-03-17
Release date:	2023-03-22
Identifier:	3-fluoro-N-[(1R,3S)-3-(1H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]benzamide

7TT

7TT
Name:	Tetraphosphate
Formula:	H6 O13 P4
SMILES:	O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O
InChi:	InChI=1S/H6O13P4/c1-14(2,3)11-16(7,8)13-17(9,10)12-15(4,5)6/h(H,7,8)(H,9,10)(H2,1,2,3)(H2,4,5,6)
Synonyms:	[oxidanyl(phosphonooxy)phosphoryl] phosphono hydrogen phosphate
Definition date:	2021-09-01
Last modified:	2023-03-17
Release date:	2023-03-22
Identifier:	[oxidanyl(phosphonooxy)phosphoryl] phosphono hydrogen phosphate

7IX

7IX
Name:	(1R,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methylamino]-2-[methyl-[6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol
Formula:	C27 H29 F3 N6 O3 S
SMILES:	COc1cc(nnc1OC)c2ccc(CN[CH]3C[CH](O)[CH](C3)N(C)c4ncnc5sc(CC(F)(F)F)cc45)cc2
InChi:	InChI=1S/C27H29F3N6O3S/c1-36(24-19-10-18(12-27(28,29)30)40-26(19)33-14-32-24)21-8-17(9-22(21)37)31-13-15-4-6-16(7-5-15)20-11-23(38-2)25(39-3)35-34-20/h4-7,10-11,14,17,21-22,31,37H,8-9,12-13H2,1-3H3/t17-,21+,22-/m1/s1
Definition date:	2022-02-21
Last modified:	2023-03-17
Release date:	2023-03-22
Identifier:	(1~{R},2~{S},4~{R})-4-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methylamino]-2-[methyl-[6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol

97F

97F
Name:	(2~{R})-2-[[3-methyl-6-(2-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]amino]propanamide
Formula:	C21 H20 N6 O2
SMILES:	C[CH](Nc1cc(nn2c(C)nnc12)c3ccccc3Oc4ccccc4)C(N)=O
InChi:	InChI=1S/C21H20N6O2/c1-13(20(22)28)23-18-12-17(26-27-14(2)24-25-21(18)27)16-10-6-7-11-19(16)29-15-8-4-3-5-9-15/h3-13,23H,1-2H3,(H2,22,28)/t13-/m1/s1
Definition date:	2022-03-10
Last modified:	2023-03-17
Release date:	2023-03-22
Identifier:	(2~{R})-2-[[3-methyl-6-(2-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]amino]propanamide

I9U

I9U
Name:	2-[4-(3,5-dimethylpyrazol-1-yl)-2,6-bis(fluoranyl)phenyl]-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanamide
Formula:	C20 H20 F2 N4 O2
SMILES:	Cc1cc(C)n(n1)c2cc(F)c(CC(=O)Nc3noc4CCCCc34)c(F)c2
InChi:	InChI=1S/C20H20F2N4O2/c1-11-7-12(2)26(24-11)13-8-16(21)15(17(22)9-13)10-19(27)23-20-14-5-3-4-6-18(14)28-25-20/h7-9H,3-6,10H2,1-2H3,(H,23,25,27)
Definition date:	2022-03-03
Last modified:	2023-03-17
Release date:	2023-03-22
Identifier:	2-[4-(3,5-dimethylpyrazol-1-yl)-2,6-bis(fluoranyl)phenyl]-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanamide

IBW

IBW
Name:	1-[(5R,8R,15S,18S)-15-[[3-(aminomethyl)phenyl]methyl]-18-(4-azanylbutyl)-5-(cyclohexylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
Formula:	C41 H62 N10 O5
SMILES:	NCCCC[CH]1NC(=O)Cc2cccc(CNC(=O)[CH](CC3CCCCC3)NC(=O)[CH](CCCCNC(=O)[CH](Cc4cccc(CN)c4)NC1=O)NC(N)=N)c2
InChi:	InChI=1S/C41H62N10O5/c42-18-6-4-16-32-39(55)50-35(23-28-12-8-14-30(20-28)25-43)37(53)46-19-7-5-17-33(51-41(44)45)40(56)49-34(22-27-10-2-1-3-11-27)38(54)47-26-31-15-9-13-29(21-31)24-36(52)48-32/h8-9,12-15,20-21,27,32-35H,1-7,10-11,16-19,22-26,42-43H2,(H,46,53)(H,47,54)(H,48,52)(H,49,56)(H,50,55)(H4,44,45,51)/t32-,33+,34+,35-/m0/s1
Definition date:	2022-03-08
Last modified:	2023-03-17
Release date:	2023-03-22
Identifier:	1-[(5~{R},8~{R},15~{S},18~{S})-15-[[3-(aminomethyl)phenyl]methyl]-18-(4-azanylbutyl)-5-(cyclohexylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine

IFT

IFT
Name:	2-[4-(2,4-dimethyl-1~{H}-imidazol-5-yl)phenyl]-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanamide
Formula:	C20 H22 N4 O2
SMILES:	Cc1[nH]c(c(C)n1)c2ccc(CC(=O)Nc3noc4CCCCc34)cc2
InChi:	InChI=1S/C20H22N4O2/c1-12-19(22-13(2)21-12)15-9-7-14(8-10-15)11-18(25)23-20-16-5-3-4-6-17(16)26-24-20/h7-10H,3-6,11H2,1-2H3,(H,21,22)(H,23,24,25)
Definition date:	2022-03-17
Last modified:	2023-03-17
Release date:	2023-03-22
Identifier:	2-[4-(2,4-dimethyl-1~{H}-imidazol-5-yl)phenyl]-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanamide

IGQ

IGQ
Name:	(7~{R})-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
Formula:	C16 H16 N2 O2
SMILES:	O=C(Nc1noc2CCCCc12)[CH]3Cc4ccccc34
InChi:	InChI=1S/C16H16N2O2/c19-16(13-9-10-5-1-2-6-11(10)13)17-15-12-7-3-4-8-14(12)20-18-15/h1-2,5-6,13H,3-4,7-9H2,(H,17,18,19)/t13-/m1/s1
Definition date:	2022-03-18
Last modified:	2023-03-17
Release date:	2023-03-22
Identifier:	(7~{R})-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

A8A

A8A
Name:	4-[6-methoxy-5-[3-[[6-methoxy-2-(4-oxidanyl-4-oxidanylidene-butanoyl)-1-benzoselenophen-5-yl]oxy]propoxy]-1-benzoselenophen-2-yl]-4-oxidanylidene-butanoic acid
Formula:	C29 H28 O10 Se2
SMILES:	COc1cc2[se]c(cc2cc1OCCCOc3cc4cc([se]c4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O
InChi:	InChI=1S/C29H28O10Se2/c1-36-20-14-24-16(12-26(40-24)18(30)4-6-28(32)33)10-22(20)38-8-3-9-39-23-11-17-13-27(19(31)5-7-29(34)35)41-25(17)15-21(23)37-2/h10-15H,3-9H2,1-2H3,(H,32,33)(H,34,35)
Definition date:	2022-03-16
Last modified:	2023-03-17
Release date:	2023-03-22
Identifier:	4-[6-methoxy-5-[3-[[6-methoxy-2-(4-oxidanyl-4-oxidanylidene-butanoyl)-1-benzoselenophen-5-yl]oxy]propoxy]-1-benzoselenophen-2-yl]-4-oxidanylidene-butanoic acid

JN9

JN9
Name:	1-[(5R,8R,15S,18S)-15-(4-azanylbutyl)-5-(cyclohexylmethyl)-18-(1H-indol-3-ylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
Formula:	C42 H60 N10 O5
SMILES:	NCCCC[CH]1NC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)Cc4cccc(CNC(=O)[CH](CC5CCCCC5)NC(=O)[CH](CCCCNC1=O)NC(N)=N)c4
InChi:	InChI=1S/C42H60N10O5/c43-19-8-6-17-33-38(54)46-20-9-7-18-34(52-42(44)45)40(56)51-35(22-27-11-2-1-3-12-27)39(55)48-25-29-14-10-13-28(21-29)23-37(53)49-36(41(57)50-33)24-30-26-47-32-16-5-4-15-31(30)32/h4-5,10,13-16,21,26-27,33-36,47H,1-3,6-9,11-12,17-20,22-25,43H2,(H,46,54)(H,48,55)(H,49,53)(H,50,57)(H,51,56)(H4,44,45,52)/t33-,34+,35+,36-/m0/s1
Synonyms:	(2R,3S,4R,5R,6R)-6-((1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DIHYDROXYCYCLOHEXYLOXY)-5-AMINO-2-(AMINOMETHYL)-TETRAHYDRO-2H-PYRA N-3,4-DIOL
Definition date:	2022-05-06
Last modified:	2023-03-17
Release date:	2023-03-22
Identifier:	1-[(5~{R},8~{R},15~{S},18~{S})-15-(4-azanylbutyl)-5-(cyclohexylmethyl)-18-(1~{H}-indol-3-ylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine

JQ9

JQ9
Name:	8-[(~{E})-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methyl-purine-2,6-dione
Formula:	C20 H24 N4 O4
SMILES:	CCN1C(=O)N(CC)c2nc(C=Cc3ccc(OC)c(OC)c3)n(C)c2C1=O
InChi:	InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+
Synonyms:	istradefylline
Definition date:	2022-08-25
Last modified:	2023-03-17
Release date:	2023-03-22
Identifier:	8-[(~{E})-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methyl-purine-2,6-dione

JQR

JQR
Name:	~{N}-[4-(furan-2-yl)-5-(oxan-4-ylcarbonyl)-1,3-thiazol-2-yl]-6-methyl-pyridine-3-carboxamide
Formula:	C20 H19 N3 O4 S
SMILES:	Cc1ccc(cn1)C(=O)Nc2sc(C(=O)C3CCOCC3)c(n2)c4occc4
InChi:	InChI=1S/C20H19N3O4S/c1-12-4-5-14(11-21-12)19(25)23-20-22-16(15-3-2-8-27-15)18(28-20)17(24)13-6-9-26-10-7-13/h2-5,8,11,13H,6-7,9-10H2,1H3,(H,22,23,25)
Definition date:	2022-08-25
Last modified:	2023-03-17
Release date:	2023-03-22
Identifier:	~{N}-[4-(furan-2-yl)-5-(oxan-4-ylcarbonyl)-1,3-thiazol-2-yl]-6-methyl-pyridine-3-carboxamide

JVC

JVC
Name:	1-[(8R,15S,18S)-15-[[3-(aminomethyl)phenyl]methyl]-18-(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
Formula:	C34 H50 N10 O5
SMILES:	NCCCC[CH]1NC(=O)Cc2cccc(CNC(=O)CNC(=O)[CH](CCCCNC(=O)[CH](Cc3cccc(CN)c3)NC1=O)NC(N)=N)c2
InChi:	InChI=1S/C34H50N10O5/c35-13-3-1-11-27-33(49)43-28(17-22-7-5-9-24(15-22)19-36)32(48)39-14-4-2-12-26(44-34(37)38)31(47)41-21-30(46)40-20-25-10-6-8-23(16-25)18-29(45)42-27/h5-10,15-16,26-28H,1-4,11-14,17-21,35-36H2,(H,39,48)(H,40,46)(H,41,47)(H,42,45)(H,43,49)(H4,37,38,44)/t26-,27+,28+/m1/s1
Definition date:	2022-05-11
Last modified:	2023-03-17
Release date:	2023-03-22
Identifier:	1-[(8~{R},15~{S},18~{S})-15-[[3-(aminomethyl)phenyl]methyl]-18-(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine

JVL

JVL
Name:	1-[(8R,15S,18S)-15-(4-azanylbutyl)-18-(1H-indol-3-ylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
Formula:	C35 H48 N10 O5
SMILES:	NCCCC[CH]1NC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)Cc4cccc(CNC(=O)CNC(=O)[CH](CCCCNC1=O)NC(N)=N)c4
InChi:	InChI=1S/C35H48N10O5/c36-14-5-3-12-27-32(48)39-15-6-4-13-28(45-35(37)38)33(49)42-21-31(47)41-19-23-9-7-8-22(16-23)17-30(46)43-29(34(50)44-27)18-24-20-40-26-11-2-1-10-25(24)26/h1-2,7-11,16,20,27-29,40H,3-6,12-15,17-19,21,36H2,(H,39,48)(H,41,47)(H,42,49)(H,43,46)(H,44,50)(H4,37,38,45)/t27-,28+,29-/m0/s1
Definition date:	2022-05-11
Last modified:	2023-03-17
Release date:	2023-03-22
Identifier:	1-[(8~{R},15~{S},18~{S})-15-(4-azanylbutyl)-18-(1~{H}-indol-3-ylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine

JVU

JVU
Name:	1-[(5R,8R,15S,18S)-15-(4-azanylbutyl)-5-(cyclohexylmethyl)-18-(naphthalen-2-ylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
Formula:	C44 H61 N9 O5
SMILES:	NCCCC[CH]1NC(=O)[CH](Cc2ccc3ccccc3c2)NC(=O)Cc4cccc(CNC(=O)[CH](CC5CCCCC5)NC(=O)[CH](CCCCNC1=O)NC(N)=N)c4
InChi:	InChI=1S/C44H61N9O5/c45-21-8-6-17-35-40(55)48-22-9-7-18-36(53-44(46)47)42(57)52-37(25-29-11-2-1-3-12-29)41(56)49-28-32-14-10-13-30(23-32)27-39(54)50-38(43(58)51-35)26-31-19-20-33-15-4-5-16-34(33)24-31/h4-5,10,13-16,19-20,23-24,29,35-38H,1-3,6-9,11-12,17-18,21-22,25-28,45H2,(H,48,55)(H,49,56)(H,50,54)(H,51,58)(H,52,57)(H4,46,47,53)/t35-,36+,37+,38-/m0/s1
Definition date:	2022-05-11
Last modified:	2023-03-17
Release date:	2023-03-22
Identifier:	1-[(5~{R},8~{R},15~{S},18~{S})-15-(4-azanylbutyl)-5-(cyclohexylmethyl)-18-(naphthalen-2-ylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine

JW6

JW6
Name:	1-[(8R,15S,18S)-15-(4-azanylbutyl)-18-[(3-azanyl-4-oxidanyl-phenyl)methyl]-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
Formula:	C33 H48 N10 O6
SMILES:	NCCCC[CH]1NC(=O)[CH](Cc2ccc(O)c(N)c2)NC(=O)Cc3cccc(CNC(=O)CNC(=O)[CH](CCCCNC1=O)NC(N)=N)c3
InChi:	InChI=1S/C33H48N10O6/c34-12-3-1-8-24-30(47)38-13-4-2-9-25(43-33(36)37)31(48)40-19-29(46)39-18-22-7-5-6-20(14-22)17-28(45)41-26(32(49)42-24)16-21-10-11-27(44)23(35)15-21/h5-7,10-11,14-15,24-26,44H,1-4,8-9,12-13,16-19,34-35H2,(H,38,47)(H,39,46)(H,40,48)(H,41,45)(H,42,49)(H4,36,37,43)/t24-,25+,26-/m0/s1
Definition date:	2022-05-11
Last modified:	2023-03-17
Release date:	2023-03-22
Identifier:	1-[(8~{R},15~{S},18~{S})-15-(4-azanylbutyl)-18-[(3-azanyl-4-oxidanyl-phenyl)methyl]-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine

<423 424 425 426 427 428 429430431 432 433 434 435 436 437 438 >

243531

PDB entries from 2025-10-22

PDB statistics

PDBj update info

Contact PDBj

numon