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YT1

YT1
Name:	PB28
Formula:	C24 H38 N2 O
SMILES:	COc1cccc2c1CCCC2CCCN1CCN(CC1)C1CCCCC1
InChi:	InChI=1S/C24H38N2O/c1-27-24-14-6-12-22-20(8-5-13-23(22)24)9-7-15-25-16-18-26(19-17-25)21-10-3-2-4-11-21/h6,12,14,20-21H,2-5,7-11,13,15-19H2,1H3/t20-/m1/s1
Synonyms:	1-cyclohexyl-4-{3-[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]propyl}piperazine
Definition date:	2021-03-31
Last modified:	2021-12-10
Release date:	2021-12-15
Identifier:	1-cyclohexyl-4-{3-[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]propyl}piperazine

YT7

YT7
Name:	Roluperidone
Formula:	C22 H23 F N2 O2
SMILES:	O=C(CN1CCC(CC1)CN1Cc2ccccc2C1=O)c1ccc(F)cc1
InChi:	InChI=1S/C22H23FN2O2/c23-19-7-5-17(6-8-19)21(26)15-24-11-9-16(10-12-24)13-25-14-18-3-1-2-4-20(18)22(25)27/h1-8,16H,9-15H2
Synonyms:	2-({1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl}methyl)-2,3-dihydro-1H-isoindol-1-one
Definition date:	2021-03-31
Last modified:	2021-12-10
Release date:	2021-12-15
Identifier:	2-({1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl}methyl)-2,3-dihydro-1H-isoindol-1-one

YTC

YTC
Name:	(3~{S},4~{S})-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
Formula:	C22 H24 O7
SMILES:	COc1cc(C[CH]2[CH](COC2=O)Cc3ccc4OCOc4c3)cc(OC)c1OC
InChi:	InChI=1S/C22H24O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3/t15-,16+/m1/s1
Definition date:	2021-03-18
Last modified:	2021-12-10
Release date:	2021-12-15
Identifier:	(3~{S},4~{S})-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one

YTD

YTD
Name:	6-({[(1S)-1-hydroxy-2-methyl-1-phenylpropan-2-yl]amino}methyl)-1-methyl-3,4-dihydroquinolin-2(1H)-one
Formula:	C21 H26 N2 O2
SMILES:	CC(C)(NCc1ccc2c(CCC(=O)N2C)c1)C(O)c1ccccc1
InChi:	InChI=1S/C21H26N2O2/c1-21(2,20(25)16-7-5-4-6-8-16)22-14-15-9-11-18-17(13-15)10-12-19(24)23(18)3/h4-9,11,13,20,22,25H,10,12,14H2,1-3H3/t20-/m0/s1
Definition date:	2021-03-31
Last modified:	2021-12-10
Release date:	2021-12-15
Identifier:	6-({[(1S)-1-hydroxy-2-methyl-1-phenylpropan-2-yl]amino}methyl)-1-methyl-3,4-dihydroquinolin-2(1H)-one

YTN

YTN
Name:	(3~{R},4~{R})-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
Formula:	C22 H24 O7
SMILES:	COc1cc(C[CH]2[CH](COC2=O)Cc3ccc4OCOc4c3)cc(OC)c1OC
InChi:	InChI=1S/C22H24O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3/t15-,16+/m0/s1
Definition date:	2021-02-17
Last modified:	2021-12-10
Release date:	2021-12-15
Identifier:	(3~{R},4~{R})-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one

4IU

4IU
Name:	2-[[(2R,3R,4R)-2-(hydroxymethyl)-3-oxidanyl-3,4-dihydro-2H-pyran-4-yl]oxymethyl]-3-methyl-benzimidazole-5-carboxylic acid
Formula:	C16 H18 N2 O6
SMILES:	Cn1c(CO[CH]2C=CO[CH](CO)[CH]2O)nc3ccc(cc13)C(O)=O
InChi:	InChI=1S/C16H18N2O6/c1-18-11-6-9(16(21)22)2-3-10(11)17-14(18)8-24-12-4-5-23-13(7-19)15(12)20/h2-6,12-13,15,19-20H,7-8H2,1H3,(H,21,22)/t12-,13-,15-/m1/s1
Definition date:	2021-07-02
Last modified:	2021-12-10
Release date:	2021-12-15
Identifier:	2-[[(2~{R},3~{R},4~{R})-2-(hydroxymethyl)-3-oxidanyl-3,4-dihydro-2~{H}-pyran-4-yl]oxymethyl]-3-methyl-benzimidazole-5-carboxylic acid

J03

J03
Name:	(2~{R},3~{S},5~{R})-5-(2-azanyl-6-methoxy-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
Formula:	C11 H15 N5 O4
SMILES:	COc1nc(N)nc2n(cnc12)[CH]3C[CH](O)[CH](CO)O3
InChi:	InChI=1S/C11H15N5O4/c1-19-10-8-9(14-11(12)15-10)16(4-13-8)7-2-5(18)6(3-17)20-7/h4-7,17-18H,2-3H2,1H3,(H2,12,14,15)/t5-,6+,7+/m0/s1
Definition date:	2021-03-08
Last modified:	2021-12-10
Release date:	2021-12-15
Identifier:	(2~{R},3~{S},5~{R})-5-(2-azanyl-6-methoxy-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol

1IC

1IC
Name:	O-octanoyl-D-serine
Formula:	C11 H21 N O4
SMILES:	OC(=O)C(N)COC(=O)CCCCCCC
InChi:	InChI=1S/C11H21NO4/c1-2-3-4-5-6-7-10(13)16-8-9(12)11(14)15/h9H,2-8,12H2,1H3,(H,14,15)/t9-/m1/s1
Definition date:	2021-06-22
Last modified:	2021-12-10
Release date:	2021-12-15
Identifier:	O-octanoyl-D-serine

1KD

1KD
Name:	1-(methanesulfonyl)-1'-(2-methyl-L-alanyl-O-benzyl-D-seryl)-1,2-dihydrospiro[indole-3,4'-piperidine]
Formula:	C27 H36 N4 O5 S
SMILES:	CC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)N1CCC2(CC1)CN(c1ccccc12)S(C)(=O)=O
InChi:	InChI=1S/C27H36N4O5S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19,28H2,1-3H3,(H,29,33)/t22-/m1/s1
Definition date:	2021-06-22
Last modified:	2021-12-10
Release date:	2021-12-15
Identifier:	1-(methanesulfonyl)-1'-(2-methyl-L-alanyl-O-benzyl-D-seryl)-1,2-dihydrospiro[indole-3,4'-piperidine]

5KM

5KM
Name:	2-[[(2~{R},3~{R},4~{R})-2-(hydroxymethyl)-3-oxidanyl-3,4-dihydro-2~{H}-pyran-4-yl]oxymethyl]quinoline-7-carboxylic acid
Formula:	C17 H17 N O6
SMILES:	OC[CH]1OC=C[CH](OCc2ccc3ccc(cc3n2)C(O)=O)[CH]1O
InChi:	InChI=1S/C17H17NO6/c19-8-15-16(20)14(5-6-23-15)24-9-12-4-3-10-1-2-11(17(21)22)7-13(10)18-12/h1-7,14-16,19-20H,8-9H2,(H,21,22)/t14-,15-,16-/m1/s1
Definition date:	2021-07-13
Last modified:	2021-12-10
Release date:	2021-12-15
Identifier:	2-[[(2~{R},3~{R},4~{R})-2-(hydroxymethyl)-3-oxidanyl-3,4-dihydro-2~{H}-pyran-4-yl]oxymethyl]quinoline-7-carboxylic acid

B1I

B1I
Name:	N-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]-6-(morpholin-4-yl)pyrimidin-4-amine
Formula:	C19 H24 F N5 O
SMILES:	Fc1cccc(c1)N1CCCC(C1)Nc1cc(ncn1)N1CCOCC1
InChi:	InChI=1S/C19H24FN5O/c20-15-3-1-5-17(11-15)25-6-2-4-16(13-25)23-18-12-19(22-14-21-18)24-7-9-26-10-8-24/h1,3,5,11-12,14,16H,2,4,6-10,13H2,(H,21,22,23)/t16-/m1/s1
Definition date:	2021-11-11
Last modified:	2021-12-10
Release date:	2021-12-15
Identifier:	N-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]-6-(morpholin-4-yl)pyrimidin-4-amine

H9O

H9O
Name:	2-[(3R)-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]prop-2-enoic acid
Formula:	C10 H9 B O4
SMILES:	OB1O[CH](C(=C)C(O)=O)c2ccccc12
InChi:	InChI=1S/C10H9BO4/c1-6(10(12)13)9-7-4-2-3-5-8(7)11(14)15-9/h2-5,9,14H,1H2,(H,12,13)/t9-/m0/s1
Definition date:	2020-12-08
Last modified:	2021-12-10
Release date:	2021-12-15
Identifier:	2-[(3~{R})-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]prop-2-enoic acid

HCU

HCU
Name:	[(2R)-4-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate
Formula:	C10 H16 N5 O6 P
SMILES:	NC1=NC(=O)c2ncn(CC[CH](CO)CO[P](O)(O)=O)c2N1
InChi:	InChI=1S/C10H16N5O6P/c11-10-13-8-7(9(17)14-10)12-5-15(8)2-1-6(3-16)4-21-22(18,19)20/h5-6,16H,1-4H2,(H2,18,19,20)(H3,11,13,14,17)/t6-/m1/s1
Synonyms:	Penciclovir phosphate
Definition date:	2020-12-17
Last modified:	2021-12-10
Release date:	2021-12-15
Identifier:	[(2~{R})-4-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate

DK8

DK8
Name:	2-[(2~{E},6~{E},10~{Z},14~{E},18~{E},22~{E},26~{E})-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]naphthalene-1,4-dione
Formula:	C50 H70 O2
SMILES:	CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(=O)c2ccccc2C1=O
InChi:	InChI=1S/C50H70O2/c1-38(2)19-12-20-39(3)21-13-22-40(4)23-14-24-41(5)25-15-26-42(6)27-16-28-43(7)29-17-30-44(8)31-18-32-45(9)35-36-46-37-49(51)47-33-10-11-34-48(47)50(46)52/h10-11,19,21,23,25,27,29,31,33-35,37H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b39-21+,40-23+,41-25+,42-27+,43-29-,44-31+,45-35+
Synonyms:	demethlymenaquinone-8
Definition date:	2021-07-23
Last modified:	2021-12-10
Release date:	2021-12-15
Identifier:	2-[(2~{E},6~{E},10~{Z},14~{E},18~{E},22~{E},26~{E})-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]naphthalene-1,4-dione

VBV

VBV
Name:	[1,1'-biphenyl]-4,4'-disulfonic acid
Formula:	C12 H10 O6 S2
SMILES:	O=S(c2ccc(c1ccc(cc1)S(O)(=O)=O)cc2)(=O)O
InChi:	InChI=1S/C12H10O6S2/c13-19(14,15)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(16,17)18/h1-8H,(H,13,14,15)(H,16,17,18)
Definition date:	2020-07-24
Last modified:	2021-12-10
Release date:	2021-12-15
Identifier:	[1,1'-biphenyl]-4,4'-disulfonic acid

XAY

XAY
Name:	2-{[(2S)-2-cyano-3-{3-[(4-methylbenzene-1-carbonyl)amino]phenyl}propanoyl]amino}benzoic acid
Formula:	C25 H21 N3 O4
SMILES:	OC(=O)c1ccccc1NC(=O)C(C#N)Cc2cc(ccc2)NC(c3ccc(cc3)C)=O
InChi:	InChI=1S/C25H21N3O4/c1-16-9-11-18(12-10-16)23(29)27-20-6-4-5-17(14-20)13-19(15-26)24(30)28-22-8-3-2-7-21(22)25(31)32/h2-12,14,19H,13H2,1H3,(H,27,29)(H,28,30)(H,31,32)/t19-/m0/s1
Definition date:	2020-12-08
Last modified:	2021-12-10
Release date:	2021-12-15
Identifier:	2-{[(2S)-2-cyano-3-{3-[(4-methylbenzene-1-carbonyl)amino]phenyl}propanoyl]amino}benzoic acid

3IX

3IX
Name:	S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenethioate
Formula:	C41 H66 N7 O17 P3 S
SMILES:	CCCCCC=CCC=CCC=CCC=CCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
InChi:	InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4-7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1
Synonyms:	Arachidonyl-CoA
Definition date:	2021-07-19
Last modified:	2021-12-07
Release date:	2021-12-01
Identifier:	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenethioate

2NU

2NU
Name:	2-(4-bromanylpyrazol-1-yl)-~{N}-cyclopropyl-~{N}-methyl-ethanamide
Formula:	C9 H12 Br N3 O
SMILES:	CN(C1CC1)C(=O)Cn2cc(Br)cn2
InChi:	InChI=1S/C9H12BrN3O/c1-12(8-2-3-8)9(14)6-13-5-7(10)4-11-13/h4-5,8H,2-3,6H2,1H3
Definition date:	2021-06-23
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	2-(4-bromanylpyrazol-1-yl)-~{N}-cyclopropyl-~{N}-methyl-ethanamide

ZD4

ZD4
Name:	2-chloroadenosine 5'-(trihydrogen diphosphate)
Formula:	C10 H14 Cl N5 O10 P2
SMILES:	O=P(O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)nc(Cl)nc32)C(O)C1O
InChi:	InChI=1S/C10H14ClN5O10P2/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H2,12,14,15)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1
Definition date:	2021-04-14
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	2-chloroadenosine 5'-(trihydrogen diphosphate)

4OI

4OI
Name:	(1~{R},2~{R})-~{N}-(1~{H}-pyrazol-4-yl)-2-pyridin-3-yl-cyclopropane-1-carboxamide
Formula:	C12 H12 N4 O
SMILES:	O=C(Nc1c[nH]nc1)[CH]2C[CH]2c3cccnc3
InChi:	InChI=1S/C12H12N4O/c17-12(16-9-6-14-15-7-9)11-4-10(11)8-2-1-3-13-5-8/h1-3,5-7,10-11H,4H2,(H,14,15)(H,16,17)/t10-,11+/m0/s1
Definition date:	2021-07-06
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	(1~{R},2~{R})-~{N}-(1~{H}-pyrazol-4-yl)-2-pyridin-3-yl-cyclopropane-1-carboxamide

1H9

1H9
Name:	8-[(3-bromophenyl)methoxy]-4~{H}-thieno[2,3-c]isoquinolin-5-one
Formula:	C18 H12 Br N O2 S
SMILES:	Brc1cccc(COc2ccc3C(=O)Nc4sccc4c3c2)c1
InChi:	InChI=1S/C18H12BrNO2S/c19-12-3-1-2-11(8-12)10-22-13-4-5-14-16(9-13)15-6-7-23-18(15)20-17(14)21/h1-9H,10H2,(H,20,21)
Definition date:	2021-06-10
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	8-[(3-bromophenyl)methoxy]-4~{H}-thieno[2,3-c]isoquinolin-5-one

1I1

1I1
Name:	((2-(6-amino-9H-purin-9-yl)ethyl)-L-seryl)phosphoramidic acid
Formula:	C10 H16 N7 O5 P
SMILES:	Nc1ncnc2n(CCN[CH](CO)C(=O)N[P](O)(O)=O)cnc12
InChi:	InChI=1S/C10H16N7O5P/c11-8-7-9(14-4-13-8)17(5-15-7)2-1-12-6(3-18)10(19)16-23(20,21)22/h4-6,12,18H,1-3H2,(H2,11,13,14)(H3,16,19,20,21,22)/t6-/m0/s1
Definition date:	2021-06-10
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	[[(2~{S})-2-[2-(6-aminopurin-9-yl)ethylamino]-3-oxidanyl-propanoyl]amino]phosphonic acid

1I4

1I4
Name:	(R)-N-(1-(6-amino-9H-purin-9-yl)propan-2-yl)-N-(2-phosphonoethyl)glycine
Formula:	C12 H19 N6 O5 P
SMILES:	C[CH](Cn1cnc2c(N)ncnc12)N(CC[P](O)(O)=O)CC(O)=O
InChi:	InChI=1S/C12H19N6O5P/c1-8(17(5-9(19)20)2-3-24(21,22)23)4-18-7-16-10-11(13)14-6-15-12(10)18/h6-8H,2-5H2,1H3,(H,19,20)(H2,13,14,15)(H2,21,22,23)/t8-/m1/s1
Definition date:	2021-06-10
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	2-[[(2~{R})-1-(6-aminopurin-9-yl)propan-2-yl]-(2-phosphonoethyl)amino]ethanoic acid

1IA

1IA
Name:	(2~{R})-2-[2-(6-aminopurin-9-yl)ethylamino]-3-phosphono-propanoic acid
Formula:	C10 H15 N6 O5 P
SMILES:	Nc1ncnc2n(CCN[CH](C[P](O)(O)=O)C(O)=O)cnc12
InChi:	InChI=1S/C10H15N6O5P/c11-8-7-9(14-4-13-8)16(5-15-7)2-1-12-6(10(17)18)3-22(19,20)21/h4-6,12H,1-3H2,(H,17,18)(H2,11,13,14)(H2,19,20,21)/t6-/m0/s1
Definition date:	2021-06-10
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	(2~{R})-2-[2-(6-aminopurin-9-yl)ethylamino]-3-phosphono-propanoic acid

1IH

1IH
Name:	(S)-2-((2-(6-amino-9H-purin-9-yl)ethyl)amino)-3-phosphonopropanoic acid
Formula:	C10 H15 N6 O5 P
SMILES:	Nc1ncnc2n(CCN[CH](C[P](O)(O)=O)C(O)=O)cnc12
InChi:	InChI=1S/C10H15N6O5P/c11-8-7-9(14-4-13-8)16(5-15-7)2-1-12-6(10(17)18)3-22(19,20)21/h4-6,12H,1-3H2,(H,17,18)(H2,11,13,14)(H2,19,20,21)/t6-/m1/s1
Definition date:	2021-06-10
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	(2~{S})-2-[2-(6-aminopurin-9-yl)ethylamino]-3-phosphono-propanoic acid

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