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: 2499 results BIRD

7AJ

7AJ
Name:	4-chloro-2-{5,6-dimethoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-1H-indol-3-yl}-1H-pyrrolo[2,3-b]pyridine
Formula:	C24 H28 Cl N5 O2
SMILES:	C1N(CCN(C1)C)CCn2cc(c3c2cc(c(c3)OC)OC)c5cc4c(nccc4Cl)n5
InChi:	InChI=1S/C24H28ClN5O2/c1-28-6-8-29(9-7-28)10-11-30-15-18(16-13-22(31-2)23(32-3)14-21(16)30)20-12-17-19(25)4-5-26-24(17)27-20/h4-5,12-15H,6-11H2,1-3H3,(H,26,27)
Definition date:	2016-09-22
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	4-chloro-2-{5,6-dimethoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-1H-indol-3-yl}-1H-pyrrolo[2,3-b]pyridine

7AU

7AU
Name:	(4-{4-chloro-1-methyl-2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)methanol
Formula:	C25 H25 Cl N4 O
SMILES:	C1CNCCN1c2ccc(cc2)c4n(C)c3c(c(ccn3)Cl)c4c5ccc(cc5)CO
InChi:	InChI=1S/C25H25ClN4O/c1-29-24(19-6-8-20(9-7-19)30-14-12-27-13-15-30)22(18-4-2-17(16-31)3-5-18)23-21(26)10-11-28-25(23)29/h2-11,27,31H,12-16H2,1H3
Definition date:	2016-09-26
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	(4-{4-chloro-1-methyl-2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)methanol

7GK

7GK
Name:	2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
Formula:	C18 H17 N5
SMILES:	C1N(CCNC1)c2ccc(cc2)c4cc3c(nccc3C#N)n4
InChi:	InChI=1S/C18H17N5/c19-12-14-5-6-21-18-16(14)11-17(22-18)13-1-3-15(4-2-13)23-9-7-20-8-10-23/h1-6,11,20H,7-10H2,(H,21,22)
Definition date:	2016-10-20
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile

7LK

7LK
Name:	1-methyl-2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
Formula:	C19 H19 N5
SMILES:	c1cnc2c(c1C#N)cc(n2C)c3ccc(cc3)N4CCNCC4
InChi:	InChI=1S/C19H19N5/c1-23-18(12-17-15(13-20)6-7-22-19(17)23)14-2-4-16(5-3-14)24-10-8-21-9-11-24/h2-7,12,21H,8-11H2,1H3
Definition date:	2016-11-11
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	1-methyl-2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile

GR7

GR7
Name:	(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[(7E)-13-methoxy-1,1-dioxo-1,4,5,6,9,11-hexahydro-10,1lambda~6~,2-benzoxathiazacyclotridecin-2(3H)-yl]-1-phenylbutan-2-yl}carbamate
Formula:	C32 H42 N2 O9 S
SMILES:	c2(cc1COCC=CCCCCN(S(c1cc2)(=O)=O)CC(O)C(NC(OC3COC4OCCC34)=O)Cc5ccccc5)OC
InChi:	InChI=1S/C32H42N2O9S/c1-39-25-12-13-30-24(19-25)21-40-16-9-4-2-3-8-15-34(44(30,37)38)20-28(35)27(18-23-10-6-5-7-11-23)33-32(36)43-29-22-42-31-26(29)14-17-41-31/h4-7,9-13,19,26-29,31,35H,2-3,8,14-18,20-22H2,1H3,(H,33,36)/b9-4+/t26-,27-,28+,29-,31+/m0/s1
Definition date:	2017-07-28
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[(7E)-13-methoxy-1,1-dioxo-1,4,5,6,9,11-hexahydro-10,1lambda~6~,2-benzoxathiazacyclotridecin-2(3H)-yl]-1-phenylbutan-2-yl}carbamate

XLB

XLB
Name:	3-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]benzoic acid
Formula:	C15 H12 B Cl O4
SMILES:	c2c(cc(C=Cc1c(cc(B(O)O)cc1)Cl)cc2)C(O)=O
InChi:	InChI=1S/C15H12BClO4/c17-14-9-13(16(20)21)7-6-11(14)5-4-10-2-1-3-12(8-10)15(18)19/h1-9,20-21H,(H,18,19)/b5-4+
Definition date:	2016-12-07
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	3-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]benzoic acid

S4B

S4B
Name:	{4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid
Formula:	C14 H13 B O4
SMILES:	c2(ccc(C=Cc1cc(O)cc(O)c1)cc2)B(O)O
InChi:	InChI=1S/C14H13BO4/c16-13-7-11(8-14(17)9-13)2-1-10-3-5-12(6-4-10)15(18)19/h1-9,16-19H/b2-1+
Definition date:	2016-12-06
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	{4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid

XBS

XBS
Name:	3-[(E)-2-(4-boronophenyl)ethenyl]benzoic acid
Formula:	C15 H13 B O4
SMILES:	c2c(cc(C=Cc1ccc(B(O)O)cc1)cc2)C(O)=O
InChi:	InChI=1S/C15H13BO4/c17-15(18)13-3-1-2-12(10-13)5-4-11-6-8-14(9-7-11)16(19)20/h1-10,19-20H,(H,17,18)/b5-4+
Definition date:	2016-12-07
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	3-[(E)-2-(4-boronophenyl)ethenyl]benzoic acid

7E7

7E7
Name:	3-methyl-6-(1-methyl-5-phenoxy-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
Formula:	C16 H14 N6 O
SMILES:	Cn1ncc(c1Oc2ccccc2)c3ccc4nnc(C)n4n3
InChi:	InChI=1S/C16H14N6O/c1-11-18-19-15-9-8-14(20-22(11)15)13-10-17-21(2)16(13)23-12-6-4-3-5-7-12/h3-10H,1-2H3
Definition date:	2016-10-14
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	3-methyl-6-(1-methyl-5-phenoxy-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine

7EA

7EA
Name:	6-(3,4-dimethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
Formula:	C14 H14 N4 O2
SMILES:	COc1ccc(cc1OC)c2ccc3nnc(C)n3n2
InChi:	InChI=1S/C14H14N4O2/c1-9-15-16-14-7-5-11(17-18(9)14)10-4-6-12(19-2)13(8-10)20-3/h4-8H,1-3H3
Definition date:	2016-10-14
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	6-(3,4-dimethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine

7UV

7UV
Name:	(3-{(E)-2-[2-chloro-4-(hydroxyboranyl)phenyl]ethenyl}phenyl)boronic acid
Formula:	C14 H13 B2 Cl O3
SMILES:	c1(BO)ccc(c(c1)Cl)[C@H]=[C@H]c2cc(ccc2)B(O)O
InChi:	InChI=1S/C14H13B2ClO3/c17-14-9-12(15-18)7-6-11(14)5-4-10-2-1-3-13(8-10)16(19)20/h1-9,15,18-20H/b5-4+
Definition date:	2016-12-06
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	(3-{(E)-2-[2-chloro-4-(hydroxyboranyl)phenyl]ethenyl}phenyl)boronic acid

7VG

7VG
Name:	{3-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid
Formula:	C14 H12 B Cl O4
SMILES:	c1(B(O)O)cc(c(cc1)[C@H]=[C@H]c2cc(cc(c2)O)O)Cl
InChi:	InChI=1S/C14H12BClO4/c16-14-7-11(15(19)20)4-3-10(14)2-1-9-5-12(17)8-13(18)6-9/h1-8,17-20H/b2-1+
Definition date:	2016-12-07
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	{3-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid

9BV

9BV
Name:	tetrazolo[5,1-b]quinazolin-9-ol
Formula:	C8 H5 N5 O
SMILES:	c21nc3nnnn3c(c1cccc2)O
InChi:	InChI=1S/C8H5N5O/c14-7-5-3-1-2-4-6(5)9-8-10-11-12-13(7)8/h1-4,14H
Definition date:	2017-04-17
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	tetrazolo[5,1-b]quinazolin-9-ol

IWW

IWW
Name:	[(E)-ethene-1,2-diylbis(3-chloro-4,1-phenylene)]diboronic acid
Formula:	C14 H12 B2 Cl2 O4
SMILES:	c1(cc(c(cc1)C=Cc2ccc(cc2Cl)B(O)O)Cl)B(O)O
InChi:	InChI=1S/C14H12B2Cl2O4/c17-13-7-11(15(19)20)5-3-9(13)1-2-10-4-6-12(16(21)22)8-14(10)18/h1-8,19-22H/b2-1+
Definition date:	2016-12-07
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	[(E)-ethene-1,2-diylbis(3-chloro-4,1-phenylene)]diboronic acid

4EX

4EX
Name:	(3~{a}~{S},6~{S},6~{a}~{R})-3~{a}-methyl-2,2-bis(oxidanyl)-6,6~{a}-dihydro-5~{H}-furo[2,3-d][1,3,2]dioxaborol-6-ol
Formula:	C5 H10 B O6
SMILES:	C[C]12OC[CH](O)[CH]1O[B](O)(O)O2
InChi:	InChI=1S/C5H10BO6/c1-5-4(3(7)2-10-5)11-6(8,9)12-5/h3-4,7-9H,2H2,1H3/t3-,4+,5+/m0/s1
Definition date:	2015-03-13
Last modified:	2017-09-11
Release date:	2016-03-23
Identifier:	(3aS,6S,6aR)-3a-methyl-2,2-bis(oxidanyl)-6,6a-dihydro-5H-furo[2,3-d][1,3,2]dioxaborol-6-ol

A3J

A3J
Name:	2-ethyl-7-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile
Formula:	C16 H17 F3 N4 O
SMILES:	N#Cc1c(c2nc(cc2nc1C(F)(F)F)CC)N3CCC(C)(C3)O
InChi:	InChI=1S/C16H17F3N4O/c1-3-9-6-11-12(21-9)13(23-5-4-15(2,24)8-23)10(7-20)14(22-11)16(17,18)19/h6,21,24H,3-5,8H2,1-2H3/t15-/m0/s1
Definition date:	2017-07-05
Last modified:	2017-09-08
Release date:	2017-09-13
Identifier:	2-ethyl-7-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile

73Y

73Y
Name:	6-bromanyl-~{N}-[(9~{R})-4-quinolin-3-yl-9~{H}-fluoren-9-yl]-3~{H}-imidazo[4,5-b]pyridine-7-carboxamide
Formula:	C29 H18 Br N5 O
SMILES:	Brc1cnc2[nH]cnc2c1C(=O)N[CH]3c4ccccc4c5c3cccc5c6cnc7ccccc7c6
InChi:	InChI=1S/C29H18BrN5O/c30-22-14-32-28-27(33-15-34-28)25(22)29(36)35-26-20-8-3-2-7-19(20)24-18(9-5-10-21(24)26)17-12-16-6-1-4-11-23(16)31-13-17/h1-15,26H,(H,35,36)(H,32,33,34)/t26-/m1/s1
Definition date:	2016-08-22
Last modified:	2017-09-08
Release date:	2017-09-13
Identifier:	6-bromanyl-~{N}-[(9~{R})-4-quinolin-3-yl-9~{H}-fluoren-9-yl]-3~{H}-imidazo[4,5-b]pyridine-7-carboxamide

9YQ

9YQ
Name:	4-(propanoylamino)-~{N}-[4-[(5,8,11-trimethyl-6-oxidanylidene-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]benzamide
Formula:	C30 H29 N7 O3
SMILES:	CCC(=O)Nc1ccc(cc1)C(=O)Nc2ccc(Nc3ncc4N(C)C(=O)c5cc(C)ccc5N(C)c4n3)cc2
InChi:	InChI=1S/C30H29N7O3/c1-5-26(38)32-20-9-7-19(8-10-20)28(39)33-21-11-13-22(14-12-21)34-30-31-17-25-27(35-30)36(3)24-15-6-18(2)16-23(24)29(40)37(25)4/h6-17H,5H2,1-4H3,(H,32,38)(H,33,39)(H,31,34,35)
Definition date:	2017-08-03
Last modified:	2017-09-01
Release date:	2017-09-06
Identifier:	4-(propanoylamino)-~{N}-[4-[(5,8,11-trimethyl-6-oxidanylidene-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]benzamide

83G

83G
Name:	1-[(2R)-4-(benzenecarbonyl)-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
Formula:	C22 H22 N4 O4
SMILES:	C(N1CCN(CC1C)C(=O)c2ccccc2)(C(c3cnc4c3c(ccn4)OC)=O)=O
InChi:	InChI=1S/C22H22N4O4/c1-14-13-25(21(28)15-6-4-3-5-7-15)10-11-26(14)22(29)19(27)16-12-24-20-18(16)17(30-2)8-9-23-20/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,24)/t14-/m1/s1
Definition date:	2016-12-21
Last modified:	2017-08-25
Release date:	2017-08-30
Identifier:	1-[(2R)-4-(benzenecarbonyl)-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione

73J

73J
Name:	~{N}-[(9~{R})-4-(5-fluoranyl-1~{H}-benzimidazol-2-yl)-9~{H}-fluoren-9-yl]-1~{H}-pyrrolo[2,3-b]pyridine-4-carboxamide
Formula:	C28 H18 F N5 O
SMILES:	Fc1ccc2[nH]c(nc2c1)c3cccc4[CH](NC(=O)c5ccnc6[nH]ccc56)c7ccccc7c34
InChi:	InChI=1S/C28H18FN5O/c29-15-8-9-22-23(14-15)33-27(32-22)21-7-3-6-20-24(21)16-4-1-2-5-17(16)25(20)34-28(35)19-11-13-31-26-18(19)10-12-30-26/h1-14,25H,(H,30,31)(H,32,33)(H,34,35)/t25-/m1/s1
Definition date:	2016-08-19
Last modified:	2017-08-18
Release date:	2017-08-23
Identifier:	~{N}-[(9~{R})-4-(5-fluoranyl-1~{H}-benzimidazol-2-yl)-9~{H}-fluoren-9-yl]-1~{H}-pyrrolo[2,3-b]pyridine-4-carboxamide

9GJ

9GJ
Name:	N-{(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl}-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide
Formula:	C19 H18 F4 N4 O5
SMILES:	n1cc(cc2NC(=O)CN(c12)C(NC(c3cc(c(cc3)OC(F)(F)F)F)COC)=O)OC
InChi:	InChI=1S/C19H18F4N4O5/c1-30-9-14(10-3-4-15(12(20)5-10)32-19(21,22)23)26-18(29)27-8-16(28)25-13-6-11(31-2)7-24-17(13)27/h3-7,14H,8-9H2,1-2H3,(H,25,28)(H,26,29)/t14-/m1/s1
Definition date:	2017-05-09
Last modified:	2017-08-18
Release date:	2017-08-23
Identifier:	N-{(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl}-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide

QZQ

QZQ
Name:	Betulinic Acid
Formula:	C30 H46 O3
SMILES:	CC(=C)[CH]1CC[C]2(CC[C]3(C)[CH](CC[CH]4[C]5(C)C=C[CH](O)C(C)(C)[CH]5CC[C]34C)[CH]12)C(O)=O
InChi:	InChI=1S/C30H46O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h12-13,19-24,31H,1,8-11,14-17H2,2-7H3,(H,32,33)/t19-,20+,21+,22+,23-,24+,27-,28+,29+,30-/m0/s1
Definition date:	2016-08-26
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	(1~{R},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{S},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{R})-5~{a},5~{b},8,8,11~{a}-pentamethyl-9-oxidanyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7~{a},9,11~{b},12,13,13~{a},13~{b}-tetradecahydrocyclopenta[a]chrysene-3~{a}-carboxylic acid

ZI7

ZI7
Name:	2,6-bis(fluoranyl)-3-[[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]methoxy]benzamide
Formula:	C15 H8 F5 N3 O2 S
SMILES:	NC(=O)c1c(F)ccc(OCc2sc3ncc(cc3n2)C(F)(F)F)c1F
InChi:	InChI=1S/C15H8F5N3O2S/c16-7-1-2-9(12(17)11(7)13(21)24)25-5-10-23-8-3-6(15(18,19)20)4-22-14(8)26-10/h1-4H,5H2,(H2,21,24)
Definition date:	2017-04-06
Last modified:	2017-07-28
Release date:	2017-08-02
Identifier:	2,6-bis(fluoranyl)-3-[[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]methoxy]benzamide

6RX

6RX
Name:	(5~{S})-1-ethyl-5-(4-methylphenyl)-8,9-dihydro-5~{H}-furo[3,4]pyrido[3,5-~{b}]pyrimidine-2,4,6-trione
Formula:	C18 H17 N3 O4
SMILES:	CCN1C(=O)NC(=O)C2=C1NC3=C([CH]2c4ccc(C)cc4)C(=O)OC3
InChi:	InChI=1S/C18H17N3O4/c1-3-21-15-14(16(22)20-18(21)24)12(10-6-4-9(2)5-7-10)13-11(19-15)8-25-17(13)23/h4-7,12,19H,3,8H2,1-2H3,(H,20,22,24)/t12-/m1/s1
Definition date:	2016-06-09
Last modified:	2017-07-28
Release date:	2017-08-02
Identifier:	(5~{S})-1-ethyl-5-(4-methylphenyl)-8,9-dihydro-5~{H}-furo[3,4]pyrido[3,5-~{b}]pyrimidine-2,4,6-trione

7WU

7WU
Name:	methyl (2S,4aR,4bS,5S,6aS,10aS,10bS,12aS)-2,4b,7,7,10a,12,12a-heptamethyl-5-oxidanyl-1,4,6,8-tetrakis(oxidanylidene)-4a,5,6a,9,10,10b-hexahydronaphtho[1,2-h]isochromene-2-carboxylate
Formula:	C26 H34 O8
SMILES:	COC(=O)[C]1(C)OC(=O)[CH]2[C]3(C)[CH](O)C(=O)[CH]4C(C)(C)C(=O)CC[C]4(C)[CH]3C=C(C)[C]2(C)C1=O
InChi:	InChI=1S/C26H34O8/c1-12-11-13-23(4)10-9-14(27)22(2,3)16(23)15(28)18(29)25(13,6)17-19(30)34-26(7,21(32)33-8)20(31)24(12,17)5/h11,13,16-18,29H,9-10H2,1-8H3/t13-,16+,17-,18+,23-,24+,25-,26-/m0/s1
Definition date:	2017-01-31
Last modified:	2017-07-21
Release date:	2017-07-26
Identifier:	methyl (2~{S},4~{a}~{R},4~{b}~{S},5~{S},6~{a}~{S},10~{a}~{S},10~{b}~{S},12~{a}~{S})-2,4~{b},7,7,10~{a},12,12~{a}-heptamethyl-5-oxidanyl-1,4,6,8-tetrakis(oxidanylidene)-4~{a},5,6~{a},9,10,10~{b}-hexahydronaphtho[1,2-h]isochromene-2-carboxylate

<56 57 58 59 60 61 626364 65 66 67 68 69 70 71 >

223532

PDB entries from 2024-08-07

PDB statistics

PDBj update info

Contact PDBj

numon